4-(4-carboxyphenyl)benzoic acid;pyrrole-2,5-dione

C18H13NO6 — CID 175586652

IUPAC4-(4-carboxyphenyl)benzoic acid;pyrrole-2,5-dione
SMILESO=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C1C=CC(=O)N1
InChIInChI=1S/C14H10O4.C4H3NO2/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;6-3-1-2-4(7)5-3/h1-8H,(H,15,16)(H,17,18);1-2H,(H,5,6,7)
InChIKeyDXRKWXJVQOLXJO-UHFFFAOYSA-N
MW339.30 g/mol
LogP1.95
Rot. Bonds3

About 4-(4-carboxyphenyl)benzoic acid;pyrrole-2,5-dione

4-(4-carboxyphenyl)benzoic acid;pyrrole-2,5-dione (PubChem CID 175586652) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)benzoic acid;pyrrole-2,5-dione.

Molecular Properties

Compound Name4-(4-carboxyphenyl)benzoic acid;pyrrole-2,5-dione
PubChem CID175586652
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Name4-(4-carboxyphenyl)benzoic acid;pyrrole-2,5-dione
SMILESO=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C1C=CC(=O)N1
InChIInChI=1S/C14H10O4.C4H3NO2/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;6-3-1-2-4(7)5-3/h1-8H,(H,15,16)(H,17,18);1-2H,(H,5,6,7)
InChIKeyDXRKWXJVQOLXJO-UHFFFAOYSA-N
XLogP1.95
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)benzoic acid;pyrrole-2,5-dione?
The IUPAC name of 4-(4-carboxyphenyl)benzoic acid;pyrrole-2,5-dione (CID 175586652) is 4-(4-carboxyphenyl)benzoic acid;pyrrole-2,5-dione.
What is the SMILES notation for 4-(4-carboxyphenyl)benzoic acid;pyrrole-2,5-dione?
The canonical SMILES for 4-(4-carboxyphenyl)benzoic acid;pyrrole-2,5-dione is O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=C1C=CC(=O)N1.
What is the InChIKey of 4-(4-carboxyphenyl)benzoic acid;pyrrole-2,5-dione?
The InChIKey is DXRKWXJVQOLXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4.C4H3NO2/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;6-3-1-2-4(7)5-3/h1-8H,(H,15,16)(H,17,18);1-2H,(H,5,6,7).
What are the key properties of 4-(4-carboxyphenyl)benzoic acid;pyrrole-2,5-dione?
4-(4-carboxyphenyl)benzoic acid;pyrrole-2,5-dione has a molecular weight of 339.30 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenyl)benzoic acid;pyrrole-2,5-dione is sourced from PubChem (CID 175586652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).