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

C101H101F6N9O9 — CID 158652000

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

4-fluorobenzoic acid;2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;(4R)-7-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylheptan-2-one;(3R)-6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid;2-(4-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-fluoro-N-prop-2-ynylbenzamide (PubChem CID 158652000) has the molecular formula C101H101F6N9O9 and a molecular weight of 1698.96 g/mol. Its IUPAC name is 4-fluorobenzoic acid;2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;(4R)-7-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylheptan-2-one;(3R)-6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid;2-(4-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-fluoro-N-prop-2-ynylbenzamide.

Molecular Properties

• Compound Name: 4-fluorobenzoic acid;2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;(4R)-7-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylheptan-2-one;(3R)-6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid;2-(4-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-fluoro-N-prop-2-ynylbenzamide
• PubChem CID: 158652000
• Molecular Formula: C101H101F6N9O9
• Molecular Weight: 1698.96 g/mol
• Exact Mass: 1697.76
• IUPAC Name: 4-fluorobenzoic acid;2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;(4R)-7-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylheptan-2-one;(3R)-6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid;2-(4-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-fluoro-N-prop-2-ynylbenzamide
• SMILES: C#CCNC(=O)c1ccc(F)cc1.CC(=O)C[C@H](C)CCCOc1ccccc1Cn1c(C)cnc1-c1ccc(F)cc1.Cc1ccccc1Cn1c(C)cnc1-c1ccc(F)cc1.Cc1cnc(-c2ccc(F)cc2)n1Cc1ccccc1O.Cc1cnc(-c2ccc(F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O.O=C(O)c1ccc(F)cc1
• InChI: InChI=1S/C25H29FN2O2.C24H27FN2O3.C18H17FN2.C17H15FN2O.C10H8FNO.C7H5FO2/c1-18(15-20(3)29)7-6-14-30-24-9-5-4-8-22(24)17-28-19(2)16-27-25(28)21-10-12-23(26)13-11-21;1-17(14-23(28)29)6-5-13-30-22-8-4-3-7-20(22)16-27-18(2)15-26-24(27)19-9-11-21(25)12-10-19;1-13-5-3-4-6-16(13)12-21-14(2)11-20-18(21)15-7-9-17(19)10-8-15;1-12-10-19-17(13-6-8-15(18)9-7-13)20(12)11-14-4-2-3-5-16(14)21;1-2-7-12-10(13)8-3-5-9(11)6-4-8;8-6-3-1-5(2-4-6)7(9)10/h4-5,8-13,16,18H,6-7,14-15,17H2,1-3H3;3-4,7-12,15,17H,5-6,13-14,16H2,1-2H3,(H,28,29);3-11H,12H2,1-2H3;2-10,21H,11H2,1H3;1,3-6H,7H2,(H,12,13);1-4H,(H,9,10)/t18-;17-;;;;/m11..../s1
• InChIKey: IBRANHTXBHEORO-KYLHLXKOSA-N
• XLogP: 21.95
• TPSA: 230.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1698.96
LogP ≤ 5	21.95
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-fluorobenzoic acid;2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;(4R)-7-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylheptan-2-one;(3R)-6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid;2-(4-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-fluoro-N-prop-2-ynylbenzamide?

The IUPAC name of 4-fluorobenzoic acid;2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;(4R)-7-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylheptan-2-one;(3R)-6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid;2-(4-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-fluoro-N-prop-2-ynylbenzamide (CID 158652000) is 4-fluorobenzoic acid;2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;(4R)-7-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylheptan-2-one;(3R)-6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid;2-(4-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-fluoro-N-prop-2-ynylbenzamide.

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

The canonical SMILES for 4-fluorobenzoic acid;2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;(4R)-7-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylheptan-2-one;(3R)-6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid;2-(4-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-fluoro-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(F)cc1.CC(=O)C[C@H](C)CCCOc1ccccc1Cn1c(C)cnc1-c1ccc(F)cc1.Cc1ccccc1Cn1c(C)cnc1-c1ccc(F)cc1.Cc1cnc(-c2ccc(F)cc2)n1Cc1ccccc1O.Cc1cnc(-c2ccc(F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O.O=C(O)c1ccc(F)cc1.

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

The InChIKey is IBRANHTXBHEORO-KYLHLXKOSA-N. The full InChI is InChI=1S/C25H29FN2O2.C24H27FN2O3.C18H17FN2.C17H15FN2O.C10H8FNO.C7H5FO2/c1-18(15-20(3)29)7-6-14-30-24-9-5-4-8-22(24)17-28-19(2)16-27-25(28)21-10-12-23(26)13-11-21;1-17(14-23(28)29)6-5-13-30-22-8-4-3-7-20(22)16-27-18(2)15-26-24(27)19-9-11-21(25)12-10-19;1-13-5-3-4-6-16(13)12-21-14(2)11-20-18(21)15-7-9-17(19)10-8-15;1-12-10-19-17(13-6-8-15(18)9-7-13)20(12)11-14-4-2-3-5-16(14)21;1-2-7-12-10(13)8-3-5-9(11)6-4-8;8-6-3-1-5(2-4-6)7(9)10/h4-5,8-13,16,18H,6-7,14-15,17H2,1-3H3;3-4,7-12,15,17H,5-6,13-14,16H2,1-2H3,(H,28,29);3-11H,12H2,1-2H3;2-10,21H,11H2,1H3;1,3-6H,7H2,(H,12,13);1-4H,(H,9,10)/t18-;17-;;;;/m11..../s1.

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

4-fluorobenzoic acid;2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;(4R)-7-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylheptan-2-one;(3R)-6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid;2-(4-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-fluoro-N-prop-2-ynylbenzamide has a molecular weight of 1698.96 g/mol, XLogP of 21.95, 29 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluorobenzoic acid;2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenol;(4R)-7-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylheptan-2-one;(3R)-6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid;2-(4-fluorophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;4-fluoro-N-prop-2-ynylbenzamide is sourced from PubChem (CID 158652000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).