1-(bromomethyl)-4-chloro-2-fluorobenzene;3-bromophenol;tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine

C153H160Br2Cl6F5N11O19 — CID 158109641

About 1-(bromomethyl)-4-chloro-2-fluorobenzene;3-bromophenol;tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine

1-(bromomethyl)-4-chloro-2-fluorobenzene;3-bromophenol;tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine (PubChem CID 158109641) has the molecular formula C153H160Br2Cl6F5N11O19 and a molecular weight of 2924.54 g/mol. Its IUPAC name is 1-(bromomethyl)-4-chloro-2-fluorobenzene;3-bromophenol;tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

• Compound Name: 1-(bromomethyl)-4-chloro-2-fluorobenzene;3-bromophenol;tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine
• PubChem CID: 158109641
• Molecular Formula: C153H160Br2Cl6F5N11O19
• Molecular Weight: 2924.54 g/mol
• Exact Mass: 2917.83
• IUPAC Name: 1-(bromomethyl)-4-chloro-2-fluorobenzene;3-bromophenol;tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2cccc(O)c2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cccc(OCc3ccc(Cl)cc3F)c2)CC1.CC(C)(C)OC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1.CC(C)(C)OC(=O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(Cl)cc5F)c4)CC3)n(C[C@@H]3CCO3)c2c1.Fc1cc(Cl)ccc1CBr.Fc1cc(Cl)ccc1COc1cccc(C2=CCNCC2)c1.O=C(O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(Cl)cc5F)c4)CC3)n(C[C@@H]3CCO3)c2c1.Oc1cccc(Br)c1
• InChI: InChI=1S/C35H37ClFN3O4.C31H29ClFN3O4.C23H25ClFNO3.C18H17ClFNO.C17H21ClN2O3.C16H21NO3.C7H5BrClF.C6H5BrO/c1-35(2,3)44-34(41)25-8-10-31-32(18-25)40(20-29-13-16-42-29)33(38-31)21-39-14-11-23(12-15-39)24-5-4-6-28(17-24)43-22-26-7-9-27(36)19-30(26)37;32-24-6-4-23(27(33)16-24)19-40-25-3-1-2-21(14-25)20-8-11-35(12-9-20)18-30-34-28-7-5-22(31(37)38)15-29(28)36(30)17-26-10-13-39-26;1-23(2,3)29-22(27)26-11-9-16(10-12-26)17-5-4-6-20(13-17)28-15-18-7-8-19(24)14-21(18)25;19-16-5-4-15(18(20)11-16)12-22-17-3-1-2-14(10-17)13-6-8-21-9-7-13;1-17(2,3)23-16(21)11-4-5-13-14(8-11)20(15(9-18)19-13)10-12-6-7-22-12;1-16(2,3)20-15(19)17-9-7-12(8-10-17)13-5-4-6-14(18)11-13;8-4-5-1-2-6(9)3-7(5)10;7-5-2-1-3-6(8)4-5/h4-11,17-19,29H,12-16,20-22H2,1-3H3;1-8,14-16,26H,9-13,17-19H2,(H,37,38);4-9,13-14H,10-12,15H2,1-3H3;1-6,10-11,21H,7-9,12H2;4-5,8,12H,6-7,9-10H2,1-3H3;4-7,11,18H,8-10H2,1-3H3;1-3H,4H2;1-4,8H/t29-;26-;;;12-;;;/m00..0.../s1
• InChIKey: FQGODRXXBUAVFC-ZKMQVNHUSA-N
• XLogP: 36.61
• TPSA: 326.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2924.54
LogP ≤ 5	36.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-chloro-2-fluorobenzene;3-bromophenol;tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine?

The IUPAC name of 1-(bromomethyl)-4-chloro-2-fluorobenzene;3-bromophenol;tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine (CID 158109641) is 1-(bromomethyl)-4-chloro-2-fluorobenzene;3-bromophenol;tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine.

What is the SMILES notation for 1-(bromomethyl)-4-chloro-2-fluorobenzene;3-bromophenol;tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine?

The canonical SMILES for 1-(bromomethyl)-4-chloro-2-fluorobenzene;3-bromophenol;tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine is CC(C)(C)OC(=O)N1CC=C(c2cccc(O)c2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cccc(OCc3ccc(Cl)cc3F)c2)CC1.CC(C)(C)OC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1.CC(C)(C)OC(=O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(Cl)cc5F)c4)CC3)n(C[C@@H]3CCO3)c2c1.Fc1cc(Cl)ccc1CBr.Fc1cc(Cl)ccc1COc1cccc(C2=CCNCC2)c1.O=C(O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(Cl)cc5F)c4)CC3)n(C[C@@H]3CCO3)c2c1.Oc1cccc(Br)c1.

What is the InChIKey of 1-(bromomethyl)-4-chloro-2-fluorobenzene;3-bromophenol;tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine?

The InChIKey is FQGODRXXBUAVFC-ZKMQVNHUSA-N. The full InChI is InChI=1S/C35H37ClFN3O4.C31H29ClFN3O4.C23H25ClFNO3.C18H17ClFNO.C17H21ClN2O3.C16H21NO3.C7H5BrClF.C6H5BrO/c1-35(2,3)44-34(41)25-8-10-31-32(18-25)40(20-29-13-16-42-29)33(38-31)21-39-14-11-23(12-15-39)24-5-4-6-28(17-24)43-22-26-7-9-27(36)19-30(26)37;32-24-6-4-23(27(33)16-24)19-40-25-3-1-2-21(14-25)20-8-11-35(12-9-20)18-30-34-28-7-5-22(31(37)38)15-29(28)36(30)17-26-10-13-39-26;1-23(2,3)29-22(27)26-11-9-16(10-12-26)17-5-4-6-20(13-17)28-15-18-7-8-19(24)14-21(18)25;19-16-5-4-15(18(20)11-16)12-22-17-3-1-2-14(10-17)13-6-8-21-9-7-13;1-17(2,3)23-16(21)11-4-5-13-14(8-11)20(15(9-18)19-13)10-12-6-7-22-12;1-16(2,3)20-15(19)17-9-7-12(8-10-17)13-5-4-6-14(18)11-13;8-4-5-1-2-6(9)3-7(5)10;7-5-2-1-3-6(8)4-5/h4-11,17-19,29H,12-16,20-22H2,1-3H3;1-8,14-16,26H,9-13,17-19H2,(H,37,38);4-9,13-14H,10-12,15H2,1-3H3;1-6,10-11,21H,7-9,12H2;4-5,8,12H,6-7,9-10H2,1-3H3;4-7,11,18H,8-10H2,1-3H3;1-3H,4H2;1-4,8H/t29-;26-;;;12-;;;/m00..0.../s1.

What are the key properties of 1-(bromomethyl)-4-chloro-2-fluorobenzene;3-bromophenol;tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine?

1-(bromomethyl)-4-chloro-2-fluorobenzene;3-bromophenol;tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 2924.54 g/mol, XLogP of 36.61, 32 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-4-chloro-2-fluorobenzene;3-bromophenol;tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;4-[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 158109641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).