4-(3-cyano-2-hydroxy-5-phenylphenyl)-4-oxobutanoic acid

C17H13NO4 — CID 162742607

IUPAC4-(3-cyano-2-hydroxy-5-phenylphenyl)-4-oxobutanoic acid
SMILESN#Cc1cc(-c2ccccc2)cc(C(=O)CCC(=O)O)c1O
InChIInChI=1S/C17H13NO4/c18-10-13-8-12(11-4-2-1-3-5-11)9-14(17(13)22)15(19)6-7-16(20)21/h1-5,8-9,22H,6-7H2,(H,20,21)
InChIKeyIICLBXSHTHGBRL-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.98
Rot. Bonds5

About 4-(3-cyano-2-hydroxy-5-phenylphenyl)-4-oxobutanoic acid

4-(3-cyano-2-hydroxy-5-phenylphenyl)-4-oxobutanoic acid (PubChem CID 162742607) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 4-(3-cyano-2-hydroxy-5-phenylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-cyano-2-hydroxy-5-phenylphenyl)-4-oxobutanoic acid
PubChem CID162742607
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name4-(3-cyano-2-hydroxy-5-phenylphenyl)-4-oxobutanoic acid
SMILESN#Cc1cc(-c2ccccc2)cc(C(=O)CCC(=O)O)c1O
InChIInChI=1S/C17H13NO4/c18-10-13-8-12(11-4-2-1-3-5-11)9-14(17(13)22)15(19)6-7-16(20)21/h1-5,8-9,22H,6-7H2,(H,20,21)
InChIKeyIICLBXSHTHGBRL-UHFFFAOYSA-N
XLogP2.98
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-2-hydroxy-5-phenylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(3-cyano-2-hydroxy-5-phenylphenyl)-4-oxobutanoic acid (CID 162742607) is 4-(3-cyano-2-hydroxy-5-phenylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-cyano-2-hydroxy-5-phenylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-cyano-2-hydroxy-5-phenylphenyl)-4-oxobutanoic acid is N#Cc1cc(-c2ccccc2)cc(C(=O)CCC(=O)O)c1O.
What is the InChIKey of 4-(3-cyano-2-hydroxy-5-phenylphenyl)-4-oxobutanoic acid?
The InChIKey is IICLBXSHTHGBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c18-10-13-8-12(11-4-2-1-3-5-11)9-14(17(13)22)15(19)6-7-16(20)21/h1-5,8-9,22H,6-7H2,(H,20,21).
What are the key properties of 4-(3-cyano-2-hydroxy-5-phenylphenyl)-4-oxobutanoic acid?
4-(3-cyano-2-hydroxy-5-phenylphenyl)-4-oxobutanoic acid has a molecular weight of 295.29 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-2-hydroxy-5-phenylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 162742607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).