9-hydroxy-2-[5-(3-propan-2-ylphenyl)furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid

C25H20N2O4 — CID 10273095

IUPAC9-hydroxy-2-[5-(3-propan-2-ylphenyl)furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid
SMILESCC(C)c1cccc(-c2ccc(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)o2)c1
InChIInChI=1S/C25H20N2O4/c1-13(2)14-4-3-5-15(10-14)20-8-9-21(31-20)24-26-18-7-6-16-11-17(25(29)30)12-19(28)22(16)23(18)27-24/h3-13,28H,1-2H3,(H,26,27)(H,29,30)
InChIKeyPRRDCKYEDGCCLO-UHFFFAOYSA-N
MW412.45 g/mol
LogP6.17
Rot. Bonds4

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

9-hydroxy-2-[5-(3-propan-2-ylphenyl)furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid (PubChem CID 10273095) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 9-hydroxy-2-[5-(3-propan-2-ylphenyl)furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid.

Molecular Properties

Compound Name9-hydroxy-2-[5-(3-propan-2-ylphenyl)furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid
PubChem CID10273095
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name9-hydroxy-2-[5-(3-propan-2-ylphenyl)furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid
SMILESCC(C)c1cccc(-c2ccc(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)o2)c1
InChIInChI=1S/C25H20N2O4/c1-13(2)14-4-3-5-15(10-14)20-8-9-21(31-20)24-26-18-7-6-16-11-17(25(29)30)12-19(28)22(16)23(18)27-24/h3-13,28H,1-2H3,(H,26,27)(H,29,30)
InChIKeyPRRDCKYEDGCCLO-UHFFFAOYSA-N
XLogP6.17
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2-[5-(3-propan-2-ylphenyl)furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid?
The IUPAC name of 9-hydroxy-2-[5-(3-propan-2-ylphenyl)furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid (CID 10273095) is 9-hydroxy-2-[5-(3-propan-2-ylphenyl)furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid.
What is the SMILES notation for 9-hydroxy-2-[5-(3-propan-2-ylphenyl)furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid?
The canonical SMILES for 9-hydroxy-2-[5-(3-propan-2-ylphenyl)furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid is CC(C)c1cccc(-c2ccc(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)o2)c1.
What is the InChIKey of 9-hydroxy-2-[5-(3-propan-2-ylphenyl)furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid?
The InChIKey is PRRDCKYEDGCCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-13(2)14-4-3-5-15(10-14)20-8-9-21(31-20)24-26-18-7-6-16-11-17(25(29)30)12-19(28)22(16)23(18)27-24/h3-13,28H,1-2H3,(H,26,27)(H,29,30).
What are the key properties of 9-hydroxy-2-[5-(3-propan-2-ylphenyl)furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid?
9-hydroxy-2-[5-(3-propan-2-ylphenyl)furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid has a molecular weight of 412.45 g/mol, XLogP of 6.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2-[5-(3-propan-2-ylphenyl)furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid is sourced from PubChem (CID 10273095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).