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

C22H18N4O4 — CID 141227193

IUPAC2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(c1ccc(C3Nc4ccc(C(=O)O)cc4N3)cc1)N2
InChIInChI=1S/C22H18N4O4/c27-21(28)13-5-7-15-17(9-13)25-19(23-15)11-1-2-12(4-3-11)20-24-16-8-6-14(22(29)30)10-18(16)26-20/h1-10,19-20,23-26H,(H,27,28)(H,29,30)
InChIKeyXGNDVNAHMYXLKD-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.16
Rot. Bonds4

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

2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid (PubChem CID 141227193) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid
PubChem CID141227193
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(c1ccc(C3Nc4ccc(C(=O)O)cc4N3)cc1)N2
InChIInChI=1S/C22H18N4O4/c27-21(28)13-5-7-15-17(9-13)25-19(23-15)11-1-2-12(4-3-11)20-24-16-8-6-14(22(29)30)10-18(16)26-20/h1-10,19-20,23-26H,(H,27,28)(H,29,30)
InChIKeyXGNDVNAHMYXLKD-UHFFFAOYSA-N
XLogP4.16
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.41
LogP ≤ 54.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-1-oxido-2,3-dihydrobenzimidazole-5-carboxylic acid
CID 141227197
(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
2-[4-(3-chlorophenyl)phenyl]-N-hydroxy-2,3-dihydro-1H-benzimidazole-5-carboxamide
CID 146583072
N-hydroxy-2-(1H-indol-5-yl)-2,3-dihydro-1H-benzimidazole-5-carboxamide
CID 146582267
3-(methoxymethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid
CID 82790960
2-methyl-1,2,3,4-tetrahydroquinoline-7-carboxylic acid
CID 86099294
2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid
CID 163469810
2-amino-2,3-dihydro-1,3-benzoxazole-5-carboxylic acid
CID 142117161
oxophosphane;terephthalic acid
CID 175391404
5,6,7,8,8a,9-hexahydro-4bH-carbazole-3-carboxylic acid
CID 15896268
terephthalic acid
CID 160582437

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid (CID 141227193) is 2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)NC(c1ccc(C3Nc4ccc(C(=O)O)cc4N3)cc1)N2.
What is the InChIKey of 2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid?
The InChIKey is XGNDVNAHMYXLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c27-21(28)13-5-7-15-17(9-13)25-19(23-15)11-1-2-12(4-3-11)20-24-16-8-6-14(22(29)30)10-18(16)26-20/h1-10,19-20,23-26H,(H,27,28)(H,29,30).
What are the key properties of 2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid?
2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid has a molecular weight of 402.41 g/mol, XLogP of 4.16, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-carboxy-2,3-dihydro-1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 141227193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).