2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

C33H27N3O2 — CID 54390994

IUPAC2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCc1nc2ccc(-c3ccc4ccccc4n3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H27N3O2/c1-2-7-32-35-30-19-17-25(29-18-16-24-8-3-6-11-28(24)34-29)20-31(30)36(32)21-22-12-14-23(15-13-22)26-9-4-5-10-27(26)33(37)38/h3-6,8-20H,2,7,21H2,1H3,(H,37,38)
InChIKeyVGPVRVYZAOOEAZ-UHFFFAOYSA-N
MW497.60 g/mol
LogP7.62
Rot. Bonds7

About 2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 54390994) has the molecular formula C33H27N3O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID54390994
Molecular FormulaC33H27N3O2
Molecular Weight497.60 g/mol
Exact Mass497.21
IUPAC Name2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCc1nc2ccc(-c3ccc4ccccc4n3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H27N3O2/c1-2-7-32-35-30-19-17-25(29-18-16-24-8-3-6-11-28(24)34-29)20-31(30)36(32)21-22-12-14-23(15-13-22)26-9-4-5-10-27(26)33(37)38/h3-6,8-20H,2,7,21H2,1H3,(H,37,38)
InChIKeyVGPVRVYZAOOEAZ-UHFFFAOYSA-N
XLogP7.62
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 10051708
2-[4-[[6-(3-methylimidazo[4,5-b]pyridin-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15017914
2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19102920
2-[4-[(6,7-dihydroxy-5-oxo-2-propylcyclohepta[d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19102840
2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15017932
2-[4-[[6-(4-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15017931
2-[4-[(5,7-diheptyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19822335
2-[4-[(5,7-dihexyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19102909
2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104378
2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15069285
2-[4-[[6-(azepan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661956
2-[4-[[6-(azocan-1-yl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661952

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (CID 54390994) is 2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is CCCc1nc2ccc(-c3ccc4ccccc4n3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is VGPVRVYZAOOEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O2/c1-2-7-32-35-30-19-17-25(29-18-16-24-8-3-6-11-28(24)34-29)20-31(30)36(32)21-22-12-14-23(15-13-22)26-9-4-5-10-27(26)33(37)38/h3-6,8-20H,2,7,21H2,1H3,(H,37,38).
What are the key properties of 2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 497.60 g/mol, XLogP of 7.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 54390994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).