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

C29H31N3O3 — CID 15069306

IUPAC2-[4-[[5-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(NC(=O)CCC)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H31N3O3/c1-3-5-11-27-31-25-18-22(30-28(33)8-4-2)16-17-26(25)32(27)19-20-12-14-21(15-13-20)23-9-6-7-10-24(23)29(34)35/h6-7,9-10,12-18H,3-5,8,11,19H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyDVSZUBSVCTUULM-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.53
Rot. Bonds10

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

2-[4-[[5-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 15069306) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[4-[[5-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID15069306
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name2-[4-[[5-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cc(NC(=O)CCC)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H31N3O3/c1-3-5-11-27-31-25-18-22(30-28(33)8-4-2)16-17-26(25)32(27)19-20-12-14-21(15-13-20)23-9-6-7-10-24(23)29(34)35/h6-7,9-10,12-18H,3-5,8,11,19H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyDVSZUBSVCTUULM-UHFFFAOYSA-N
XLogP6.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 15069306) is 2-[4-[[5-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc2cc(NC(=O)CCC)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is DVSZUBSVCTUULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-3-5-11-27-31-25-18-22(30-28(33)8-4-2)16-17-26(25)32(27)19-20-12-14-21(15-13-20)23-9-6-7-10-24(23)29(34)35/h6-7,9-10,12-18H,3-5,8,11,19H2,1-2H3,(H,30,33)(H,34,35).
What are the key properties of 2-[4-[[5-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 469.59 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 15069306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).