2-[4-[[6-hydroxy-7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C33H30N4O3 — CID 135797359

About 2-[4-[[6-hydroxy-7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-hydroxy-7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 135797359) has the molecular formula C33H30N4O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-[4-[[6-hydroxy-7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-hydroxy-7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 135797359
• Molecular Formula: C33H30N4O3
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.23
• IUPAC Name: 2-[4-[[6-hydroxy-7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCc1nc2cc(-c3nc4ccccc4n3C)c(O)c(C)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C33H30N4O3/c1-4-9-29-34-27-18-25(32-35-26-12-7-8-13-28(26)36(32)3)31(38)20(2)30(27)37(29)19-21-14-16-22(17-15-21)23-10-5-6-11-24(23)33(39)40/h5-8,10-18,38H,4,9,19H2,1-3H3,(H,39,40)
• InChIKey: VUJRENVDKPKAKF-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 93.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-hydroxy-7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[6-hydroxy-7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 135797359) is 2-[4-[[6-hydroxy-7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[6-hydroxy-7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[6-hydroxy-7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2cc(-c3nc4ccccc4n3C)c(O)c(C)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[6-hydroxy-7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is VUJRENVDKPKAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O3/c1-4-9-29-34-27-18-25(32-35-26-12-7-8-13-28(26)36(32)3)31(38)20(2)30(27)37(29)19-21-14-16-22(17-15-21)23-10-5-6-11-24(23)33(39)40/h5-8,10-18,38H,4,9,19H2,1-3H3,(H,39,40).

What are the key properties of 2-[4-[[6-hydroxy-7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[6-hydroxy-7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 530.63 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-hydroxy-7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 135797359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).