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3-[3-carboxy-2-(2-phenylimidazole-1-carbonyl)benzoyl]-2-(2-phenylimidazole-1-carbonyl)benzoic acid

C35H22N4O7 — CID 21156003

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[3-carboxy-2-(2-phenylimidazole-1-carbonyl)benzoyl]-2-(2-phenylimidazole-1-carbonyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)c2cccc(C(=O)O)c2C(=O)n2ccnc2-c2ccccc2)c1C(=O)n1ccnc1-c1ccccc1
InChIInChI=1S/C35H22N4O7/c40-29(23-13-7-15-25(34(43)44)27(23)32(41)38-19-17-36-30(38)21-9-3-1-4-10-21)24-14-8-16-26(35(45)46)28(24)33(42)39-20-18-37-31(39)22-11-5-2-6-12-22/h1-20H,(H,43,44)(H,45,46)
InChIKeyAGJFCPZXTMCVLL-UHFFFAOYSA-N
MW610.58 g/mol
LogP5.42
Rot. Bonds8

About 3-[3-carboxy-2-(2-phenylimidazole-1-carbonyl)benzoyl]-2-(2-phenylimidazole-1-carbonyl)benzoic acid

3-[3-carboxy-2-(2-phenylimidazole-1-carbonyl)benzoyl]-2-(2-phenylimidazole-1-carbonyl)benzoic acid (PubChem CID 21156003) has the molecular formula C35H22N4O7 and a molecular weight of 610.58 g/mol. Its IUPAC name is 3-[3-carboxy-2-(2-phenylimidazole-1-carbonyl)benzoyl]-2-(2-phenylimidazole-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name3-[3-carboxy-2-(2-phenylimidazole-1-carbonyl)benzoyl]-2-(2-phenylimidazole-1-carbonyl)benzoic acid
PubChem CID21156003
Molecular FormulaC35H22N4O7
Molecular Weight610.58 g/mol
Exact Mass610.15
IUPAC Name3-[3-carboxy-2-(2-phenylimidazole-1-carbonyl)benzoyl]-2-(2-phenylimidazole-1-carbonyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)c2cccc(C(=O)O)c2C(=O)n2ccnc2-c2ccccc2)c1C(=O)n1ccnc1-c1ccccc1
InChIInChI=1S/C35H22N4O7/c40-29(23-13-7-15-25(34(43)44)27(23)32(41)38-19-17-36-30(38)21-9-3-1-4-10-21)24-14-8-16-26(35(45)46)28(24)33(42)39-20-18-37-31(39)22-11-5-2-6-12-22/h1-20H,(H,43,44)(H,45,46)
InChIKeyAGJFCPZXTMCVLL-UHFFFAOYSA-N
XLogP5.42
TPSA161.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.58
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-carboxy-2-(2-phenylimidazole-1-carbonyl)benzoyl]-2-(2-phenylimidazole-1-carbonyl)benzoic acid?
The IUPAC name of 3-[3-carboxy-2-(2-phenylimidazole-1-carbonyl)benzoyl]-2-(2-phenylimidazole-1-carbonyl)benzoic acid (CID 21156003) is 3-[3-carboxy-2-(2-phenylimidazole-1-carbonyl)benzoyl]-2-(2-phenylimidazole-1-carbonyl)benzoic acid.
What is the SMILES notation for 3-[3-carboxy-2-(2-phenylimidazole-1-carbonyl)benzoyl]-2-(2-phenylimidazole-1-carbonyl)benzoic acid?
The canonical SMILES for 3-[3-carboxy-2-(2-phenylimidazole-1-carbonyl)benzoyl]-2-(2-phenylimidazole-1-carbonyl)benzoic acid is O=C(O)c1cccc(C(=O)c2cccc(C(=O)O)c2C(=O)n2ccnc2-c2ccccc2)c1C(=O)n1ccnc1-c1ccccc1.
What is the InChIKey of 3-[3-carboxy-2-(2-phenylimidazole-1-carbonyl)benzoyl]-2-(2-phenylimidazole-1-carbonyl)benzoic acid?
The InChIKey is AGJFCPZXTMCVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N4O7/c40-29(23-13-7-15-25(34(43)44)27(23)32(41)38-19-17-36-30(38)21-9-3-1-4-10-21)24-14-8-16-26(35(45)46)28(24)33(42)39-20-18-37-31(39)22-11-5-2-6-12-22/h1-20H,(H,43,44)(H,45,46).
What are the key properties of 3-[3-carboxy-2-(2-phenylimidazole-1-carbonyl)benzoyl]-2-(2-phenylimidazole-1-carbonyl)benzoic acid?
3-[3-carboxy-2-(2-phenylimidazole-1-carbonyl)benzoyl]-2-(2-phenylimidazole-1-carbonyl)benzoic acid has a molecular weight of 610.58 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carboxy-2-(2-phenylimidazole-1-carbonyl)benzoyl]-2-(2-phenylimidazole-1-carbonyl)benzoic acid is sourced from PubChem (CID 21156003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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