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

C33H30N4O2 — CID 10029467

IUPAC2-[4-[[7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2cc(-c3nc4ccccc4n3C)cc(C)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H30N4O2/c1-4-9-30-34-28-19-24(32-35-27-12-7-8-13-29(27)36(32)3)18-21(2)31(28)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
InChIKeyCOYNILPBALLLCR-UHFFFAOYSA-N
MW514.63 g/mol
LogP7.26
Rot. Bonds7

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

2-[4-[[7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 10029467) has the molecular formula C33H30N4O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[4-[[7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID10029467
Molecular FormulaC33H30N4O2
Molecular Weight514.63 g/mol
Exact Mass514.24
IUPAC Name2-[4-[[7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2cc(-c3nc4ccccc4n3C)cc(C)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H30N4O2/c1-4-9-30-34-28-19-24(32-35-27-12-7-8-13-29(27)36(32)3)18-21(2)31(28)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
InChIKeyCOYNILPBALLLCR-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 2-[4-[[7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 10029467) is 2-[4-[[7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2cc(-c3nc4ccccc4n3C)cc(C)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is COYNILPBALLLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O2/c1-4-9-30-34-28-19-24(32-35-27-12-7-8-13-29(27)36(32)3)18-21(2)31(28)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39).
What are the key properties of 2-[4-[[7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic 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 2-[4-[[7-methyl-5-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 10029467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).