2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-1-oxido-2,3-dihydrobenzimidazole-5-carboxylic acid

C22H17N4O5- — CID 141227197

IUPAC2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-1-oxido-2,3-dihydrobenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(c1ccc(C3Nc4cc(C(=O)O)ccc4N3[O-])cc1)N2
InChIInChI=1S/C22H17N4O5/c27-21(28)13-5-7-15-16(9-13)24-19(23-15)11-1-3-12(4-2-11)20-25-17-10-14(22(29)30)6-8-18(17)26(20)31/h1-10,19-20,23-25H,(H,27,28)(H,29,30)/q-1
InChIKeyYNVNHVUPYLQNLN-UHFFFAOYSA-N
MW417.40 g/mol
LogP4.05
Rot. Bonds4

About 2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-1-oxido-2,3-dihydrobenzimidazole-5-carboxylic acid

2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-1-oxido-2,3-dihydrobenzimidazole-5-carboxylic acid (PubChem CID 141227197) has the molecular formula C22H17N4O5- and a molecular weight of 417.40 g/mol. Its IUPAC name is 2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-1-oxido-2,3-dihydrobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-1-oxido-2,3-dihydrobenzimidazole-5-carboxylic acid
PubChem CID141227197
Molecular FormulaC22H17N4O5-
Molecular Weight417.40 g/mol
Exact Mass417.12
IUPAC Name2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-1-oxido-2,3-dihydrobenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(c1ccc(C3Nc4cc(C(=O)O)ccc4N3[O-])cc1)N2
InChIInChI=1S/C22H17N4O5/c27-21(28)13-5-7-15-16(9-13)24-19(23-15)11-1-3-12(4-2-11)20-25-17-10-14(22(29)30)6-8-18(17)26(20)31/h1-10,19-20,23-25H,(H,27,28)(H,29,30)/q-1
InChIKeyYNVNHVUPYLQNLN-UHFFFAOYSA-N
XLogP4.05
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid
CID 141227193
(2S,3S)-2,3-diphenyl-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
CID 99987374
2-[3,5-bis(trifluoromethyl)phenyl]-N-hydroxy-2,3-dihydro-1H-benzimidazole-5-carboxamide
CID 146583076
5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
CID 83820018
1-cyclopropyl-2-methyl-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 83840875
3,4-dihydro-2H-quinoxaline-1,6-dicarboxylic acid
CID 91566156
2H-isoindole-5-carboxylic acid;dihydrochloride
CID 172725668
5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
CID 115100009
1-benzyl-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117006991
4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117006556
(3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid
CID 1487670
10-methyl-5H-pyrazino[2,3-b]quinoxaline-7-carboxylic acid
CID 23564977

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-1-oxido-2,3-dihydrobenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-1-oxido-2,3-dihydrobenzimidazole-5-carboxylic acid (CID 141227197) is 2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-1-oxido-2,3-dihydrobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-1-oxido-2,3-dihydrobenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-1-oxido-2,3-dihydrobenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)NC(c1ccc(C3Nc4cc(C(=O)O)ccc4N3[O-])cc1)N2.
What is the InChIKey of 2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-1-oxido-2,3-dihydrobenzimidazole-5-carboxylic acid?
The InChIKey is YNVNHVUPYLQNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N4O5/c27-21(28)13-5-7-15-16(9-13)24-19(23-15)11-1-3-12(4-2-11)20-25-17-10-14(22(29)30)6-8-18(17)26(20)31/h1-10,19-20,23-25H,(H,27,28)(H,29,30)/q-1.
What are the key properties of 2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-1-oxido-2,3-dihydrobenzimidazole-5-carboxylic acid?
2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-1-oxido-2,3-dihydrobenzimidazole-5-carboxylic acid has a molecular weight of 417.40 g/mol, XLogP of 4.05, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-1-oxido-2,3-dihydrobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 141227197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).