3-benzylbenzimidazole-5-carboxylic acid;1-(3-benzylbenzimidazol-5-yl)-2-hydroxyethanone

C31H26N4O4 — CID 157373853

IUPAC3-benzylbenzimidazole-5-carboxylic acid;1-(3-benzylbenzimidazol-5-yl)-2-hydroxyethanone
SMILESO=C(CO)c1ccc2ncn(Cc3ccccc3)c2c1.O=C(O)c1ccc2ncn(Cc3ccccc3)c2c1
InChIInChI=1S/C16H14N2O2.C15H12N2O2/c19-10-16(20)13-6-7-14-15(8-13)18(11-17-14)9-12-4-2-1-3-5-12;18-15(19)12-6-7-13-14(8-12)17(10-16-13)9-11-4-2-1-3-5-11/h1-8,11,19H,9-10H2;1-8,10H,9H2,(H,18,19)
InChIKeyBKBWQDUYXNXDBZ-UHFFFAOYSA-N
MW518.57 g/mol
LogP5.04
Rot. Bonds7

About 3-benzylbenzimidazole-5-carboxylic acid;1-(3-benzylbenzimidazol-5-yl)-2-hydroxyethanone

3-benzylbenzimidazole-5-carboxylic acid;1-(3-benzylbenzimidazol-5-yl)-2-hydroxyethanone (PubChem CID 157373853) has the molecular formula C31H26N4O4 and a molecular weight of 518.57 g/mol. Its IUPAC name is 3-benzylbenzimidazole-5-carboxylic acid;1-(3-benzylbenzimidazol-5-yl)-2-hydroxyethanone.

Molecular Properties

Compound Name3-benzylbenzimidazole-5-carboxylic acid;1-(3-benzylbenzimidazol-5-yl)-2-hydroxyethanone
PubChem CID157373853
Molecular FormulaC31H26N4O4
Molecular Weight518.57 g/mol
Exact Mass518.20
IUPAC Name3-benzylbenzimidazole-5-carboxylic acid;1-(3-benzylbenzimidazol-5-yl)-2-hydroxyethanone
SMILESO=C(CO)c1ccc2ncn(Cc3ccccc3)c2c1.O=C(O)c1ccc2ncn(Cc3ccccc3)c2c1
InChIInChI=1S/C16H14N2O2.C15H12N2O2/c19-10-16(20)13-6-7-14-15(8-13)18(11-17-14)9-12-4-2-1-3-5-12;18-15(19)12-6-7-13-14(8-12)17(10-16-13)9-11-4-2-1-3-5-11/h1-8,11,19H,9-10H2;1-8,10H,9H2,(H,18,19)
InChIKeyBKBWQDUYXNXDBZ-UHFFFAOYSA-N
XLogP5.04
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzylbenzimidazole-5-carboxylic acid;1-(3-benzylbenzimidazol-5-yl)-2-hydroxyethanone?
The IUPAC name of 3-benzylbenzimidazole-5-carboxylic acid;1-(3-benzylbenzimidazol-5-yl)-2-hydroxyethanone (CID 157373853) is 3-benzylbenzimidazole-5-carboxylic acid;1-(3-benzylbenzimidazol-5-yl)-2-hydroxyethanone.
What is the SMILES notation for 3-benzylbenzimidazole-5-carboxylic acid;1-(3-benzylbenzimidazol-5-yl)-2-hydroxyethanone?
The canonical SMILES for 3-benzylbenzimidazole-5-carboxylic acid;1-(3-benzylbenzimidazol-5-yl)-2-hydroxyethanone is O=C(CO)c1ccc2ncn(Cc3ccccc3)c2c1.O=C(O)c1ccc2ncn(Cc3ccccc3)c2c1.
What is the InChIKey of 3-benzylbenzimidazole-5-carboxylic acid;1-(3-benzylbenzimidazol-5-yl)-2-hydroxyethanone?
The InChIKey is BKBWQDUYXNXDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2.C15H12N2O2/c19-10-16(20)13-6-7-14-15(8-13)18(11-17-14)9-12-4-2-1-3-5-12;18-15(19)12-6-7-13-14(8-12)17(10-16-13)9-11-4-2-1-3-5-11/h1-8,11,19H,9-10H2;1-8,10H,9H2,(H,18,19).
What are the key properties of 3-benzylbenzimidazole-5-carboxylic acid;1-(3-benzylbenzimidazol-5-yl)-2-hydroxyethanone?
3-benzylbenzimidazole-5-carboxylic acid;1-(3-benzylbenzimidazol-5-yl)-2-hydroxyethanone has a molecular weight of 518.57 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylbenzimidazole-5-carboxylic acid;1-(3-benzylbenzimidazol-5-yl)-2-hydroxyethanone is sourced from PubChem (CID 157373853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).