4-chloro-3-fluorobenzoic acid;2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;7-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3,3-dimethylheptan-2-one;6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid;2-(4-chloro-3-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-chloro-3-fluoro-N-prop-2-ynylbenzamide

C103H99Cl6F6N9O9 — CID 159038934

About 4-chloro-3-fluorobenzoic acid;2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;7-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3,3-dimethylheptan-2-one;6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid;2-(4-chloro-3-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-chloro-3-fluoro-N-prop-2-ynylbenzamide

4-chloro-3-fluorobenzoic acid;2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;7-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3,3-dimethylheptan-2-one;6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid;2-(4-chloro-3-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-chloro-3-fluoro-N-prop-2-ynylbenzamide (PubChem CID 159038934) has the molecular formula C103H99Cl6F6N9O9 and a molecular weight of 1933.68 g/mol. Its IUPAC name is 4-chloro-3-fluorobenzoic acid;2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;7-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3,3-dimethylheptan-2-one;6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid;2-(4-chloro-3-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-chloro-3-fluoro-N-prop-2-ynylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-3-fluorobenzoic acid;2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;7-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3,3-dimethylheptan-2-one;6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid;2-(4-chloro-3-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-chloro-3-fluoro-N-prop-2-ynylbenzamide
• PubChem CID: 159038934
• Molecular Formula: C103H99Cl6F6N9O9
• Molecular Weight: 1933.68 g/mol
• Exact Mass: 1929.56
• IUPAC Name: 4-chloro-3-fluorobenzoic acid;2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;7-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3,3-dimethylheptan-2-one;6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid;2-(4-chloro-3-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-chloro-3-fluoro-N-prop-2-ynylbenzamide
• SMILES: C#CCNC(=O)c1ccc(Cl)c(F)c1.CC(=O)C(C)(C)CCCCOc1ccccc1Cn1c(C)cnc1-c1ccc(Cl)c(F)c1.Cc1ccccc1Cn1c(C)cnc1-c1ccc(Cl)c(F)c1.Cc1cnc(-c2ccc(Cl)c(F)c2)n1Cc1ccccc1O.Cc1cnc(-c2ccc(Cl)c(F)c2)n1Cc1ccccc1OCCCCC(C)(C)C(=O)O.O=C(O)c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C26H30ClFN2O2.C25H28ClFN2O3.C18H16ClFN2.C17H14ClFN2O.C10H7ClFNO.C7H4ClFO2/c1-18-16-29-25(20-11-12-22(27)23(28)15-20)30(18)17-21-9-5-6-10-24(21)32-14-8-7-13-26(3,4)19(2)31;1-17-15-28-23(18-10-11-20(26)21(27)14-18)29(17)16-19-8-4-5-9-22(19)32-13-7-6-12-25(2,3)24(30)31;1-12-5-3-4-6-15(12)11-22-13(2)10-21-18(22)14-7-8-16(19)17(20)9-14;1-11-9-20-17(12-6-7-14(18)15(19)8-12)21(11)10-13-4-2-3-5-16(13)22;1-2-5-13-10(14)7-3-4-8(11)9(12)6-7;8-5-2-1-4(7(10)11)3-6(5)9/h5-6,9-12,15-16H,7-8,13-14,17H2,1-4H3;4-5,8-11,14-15H,6-7,12-13,16H2,1-3H3,(H,30,31);3-10H,11H2,1-2H3;2-9,22H,10H2,1H3;1,3-4,6H,5H2,(H,13,14);1-3H,(H,10,11)
• InChIKey: JVUNGDSOWHATTG-UHFFFAOYSA-N
• XLogP: 26.65
• TPSA: 230.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1933.68
LogP ≤ 5	26.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluorobenzoic acid;2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;7-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3,3-dimethylheptan-2-one;6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid;2-(4-chloro-3-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-chloro-3-fluoro-N-prop-2-ynylbenzamide?

The IUPAC name of 4-chloro-3-fluorobenzoic acid;2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;7-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3,3-dimethylheptan-2-one;6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid;2-(4-chloro-3-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-chloro-3-fluoro-N-prop-2-ynylbenzamide (CID 159038934) is 4-chloro-3-fluorobenzoic acid;2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;7-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3,3-dimethylheptan-2-one;6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid;2-(4-chloro-3-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-chloro-3-fluoro-N-prop-2-ynylbenzamide.

What is the SMILES notation for 4-chloro-3-fluorobenzoic acid;2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;7-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3,3-dimethylheptan-2-one;6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid;2-(4-chloro-3-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-chloro-3-fluoro-N-prop-2-ynylbenzamide?

The canonical SMILES for 4-chloro-3-fluorobenzoic acid;2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;7-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3,3-dimethylheptan-2-one;6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid;2-(4-chloro-3-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-chloro-3-fluoro-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(Cl)c(F)c1.CC(=O)C(C)(C)CCCCOc1ccccc1Cn1c(C)cnc1-c1ccc(Cl)c(F)c1.Cc1ccccc1Cn1c(C)cnc1-c1ccc(Cl)c(F)c1.Cc1cnc(-c2ccc(Cl)c(F)c2)n1Cc1ccccc1O.Cc1cnc(-c2ccc(Cl)c(F)c2)n1Cc1ccccc1OCCCCC(C)(C)C(=O)O.O=C(O)c1ccc(Cl)c(F)c1.

What is the InChIKey of 4-chloro-3-fluorobenzoic acid;2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;7-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3,3-dimethylheptan-2-one;6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid;2-(4-chloro-3-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-chloro-3-fluoro-N-prop-2-ynylbenzamide?

The InChIKey is JVUNGDSOWHATTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN2O2.C25H28ClFN2O3.C18H16ClFN2.C17H14ClFN2O.C10H7ClFNO.C7H4ClFO2/c1-18-16-29-25(20-11-12-22(27)23(28)15-20)30(18)17-21-9-5-6-10-24(21)32-14-8-7-13-26(3,4)19(2)31;1-17-15-28-23(18-10-11-20(26)21(27)14-18)29(17)16-19-8-4-5-9-22(19)32-13-7-6-12-25(2,3)24(30)31;1-12-5-3-4-6-15(12)11-22-13(2)10-21-18(22)14-7-8-16(19)17(20)9-14;1-11-9-20-17(12-6-7-14(18)15(19)8-12)21(11)10-13-4-2-3-5-16(13)22;1-2-5-13-10(14)7-3-4-8(11)9(12)6-7;8-5-2-1-4(7(10)11)3-6(5)9/h5-6,9-12,15-16H,7-8,13-14,17H2,1-4H3;4-5,8-11,14-15H,6-7,12-13,16H2,1-3H3,(H,30,31);3-10H,11H2,1-2H3;2-9,22H,10H2,1H3;1,3-4,6H,5H2,(H,13,14);1-3H,(H,10,11).

What are the key properties of 4-chloro-3-fluorobenzoic acid;2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;7-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3,3-dimethylheptan-2-one;6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid;2-(4-chloro-3-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-chloro-3-fluoro-N-prop-2-ynylbenzamide?

4-chloro-3-fluorobenzoic acid;2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;7-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3,3-dimethylheptan-2-one;6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid;2-(4-chloro-3-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-chloro-3-fluoro-N-prop-2-ynylbenzamide has a molecular weight of 1933.68 g/mol, XLogP of 26.65, 29 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-fluorobenzoic acid;2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;7-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3,3-dimethylheptan-2-one;6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid;2-(4-chloro-3-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-chloro-3-fluoro-N-prop-2-ynylbenzamide is sourced from PubChem (CID 159038934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).