5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid

C33H30N4O2 — CID 69096090

IUPAC5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C33H30N4O2/c1-4-10-30-35-31-21(2)17-24(32-34-27-13-8-9-14-28(27)36(32)3)19-29(31)37(30)20-22-15-16-25(26(18-22)33(38)39)23-11-6-5-7-12-23/h5-9,11-19H,4,10,20H2,1-3H3,(H,38,39)
InChIKeyRGQDWKKUMYNGBC-UHFFFAOYSA-N
MW514.63 g/mol
LogP7.26
Rot. Bonds7

About 5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid

5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid (PubChem CID 69096090) has the molecular formula C33H30N4O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid.

Molecular Properties

Compound Name5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid
PubChem CID69096090
Molecular FormulaC33H30N4O2
Molecular Weight514.63 g/mol
Exact Mass514.24
IUPAC Name5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid
SMILESCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C33H30N4O2/c1-4-10-30-35-31-21(2)17-24(32-34-27-13-8-9-14-28(27)36(32)3)19-29(31)37(30)20-22-15-16-25(26(18-22)33(38)39)23-11-6-5-7-12-23/h5-9,11-19H,4,10,20H2,1-3H3,(H,38,39)
InChIKeyRGQDWKKUMYNGBC-UHFFFAOYSA-N
XLogP7.26
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid?
The IUPAC name of 5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid (CID 69096090) is 5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid.
What is the SMILES notation for 5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid?
The canonical SMILES for 5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid?
The InChIKey is RGQDWKKUMYNGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O2/c1-4-10-30-35-31-21(2)17-24(32-34-27-13-8-9-14-28(27)36(32)3)19-29(31)37(30)20-22-15-16-25(26(18-22)33(38)39)23-11-6-5-7-12-23/h5-9,11-19H,4,10,20H2,1-3H3,(H,38,39).
What are the key properties of 5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid?
5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid has a molecular weight of 514.63 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid is sourced from PubChem (CID 69096090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).