2-[5-(3,4-dimethylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid

C24H18N2O4 — CID 22566656

IUPAC2-[5-(3,4-dimethylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid
SMILESCc1ccc(-c2ccc(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)o2)cc1C
InChIInChI=1S/C24H18N2O4/c1-12-3-4-14(9-13(12)2)19-7-8-20(30-19)23-25-17-6-5-15-10-16(24(28)29)11-18(27)21(15)22(17)26-23/h3-11,27H,1-2H3,(H,25,26)(H,28,29)
InChIKeyURPRRKYQUKYLLB-UHFFFAOYSA-N
MW398.42 g/mol
LogP5.66
Rot. Bonds3

About 2-[5-(3,4-dimethylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid

2-[5-(3,4-dimethylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid (PubChem CID 22566656) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[5-(3,4-dimethylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[5-(3,4-dimethylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid
PubChem CID22566656
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name2-[5-(3,4-dimethylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid
SMILESCc1ccc(-c2ccc(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)o2)cc1C
InChIInChI=1S/C24H18N2O4/c1-12-3-4-14(9-13(12)2)19-7-8-20(30-19)23-25-17-6-5-15-10-16(24(28)29)11-18(27)21(15)22(17)26-23/h3-11,27H,1-2H3,(H,25,26)(H,28,29)
InChIKeyURPRRKYQUKYLLB-UHFFFAOYSA-N
XLogP5.66
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.42
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid?
The IUPAC name of 2-[5-(3,4-dimethylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid (CID 22566656) is 2-[5-(3,4-dimethylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid.
What is the SMILES notation for 2-[5-(3,4-dimethylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid?
The canonical SMILES for 2-[5-(3,4-dimethylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid is Cc1ccc(-c2ccc(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)o2)cc1C.
What is the InChIKey of 2-[5-(3,4-dimethylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid?
The InChIKey is URPRRKYQUKYLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4/c1-12-3-4-14(9-13(12)2)19-7-8-20(30-19)23-25-17-6-5-15-10-16(24(28)29)11-18(27)21(15)22(17)26-23/h3-11,27H,1-2H3,(H,25,26)(H,28,29).
What are the key properties of 2-[5-(3,4-dimethylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid?
2-[5-(3,4-dimethylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid has a molecular weight of 398.42 g/mol, XLogP of 5.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethylphenyl)furan-2-yl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid is sourced from PubChem (CID 22566656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).