2-[4-[(5-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

C27H27N3O3 — CID 10094851

IUPAC2-[4-[(5-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(NC(C)=O)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H27N3O3/c1-3-4-9-26-29-24-16-21(28-18(2)31)14-15-25(24)30(26)17-19-10-12-20(13-11-19)22-7-5-6-8-23(22)27(32)33/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyHYVAXSWWMCGPNH-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.75
Rot. Bonds8

About 2-[4-[(5-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(5-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 10094851) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[4-[(5-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(5-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID10094851
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name2-[4-[(5-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(NC(C)=O)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H27N3O3/c1-3-4-9-26-29-24-16-21(28-18(2)31)14-15-25(24)30(26)17-19-10-12-20(13-11-19)22-7-5-6-8-23(22)27(32)33/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyHYVAXSWWMCGPNH-UHFFFAOYSA-N
XLogP5.75
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(5-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (CID 10094851) is 2-[4-[(5-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(5-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(5-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1nc2cc(NC(C)=O)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(5-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is HYVAXSWWMCGPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-4-9-26-29-24-16-21(28-18(2)31)14-15-25(24)30(26)17-19-10-12-20(13-11-19)22-7-5-6-8-23(22)27(32)33/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 2-[4-[(5-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(5-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 441.53 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 10094851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).