(Z)-4-[3-[(4-chlorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

C17H13ClO4 — CID 45481565

IUPAC(Z)-4-[3-[(4-chlorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cccc(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H13ClO4/c18-14-6-4-11(5-7-14)8-12-2-1-3-13(9-12)15(19)10-16(20)17(21)22/h1-7,9-10,19H,8H2,(H,21,22)/b15-10-
InChIKeyIFGHEGWZBJOQPY-GDNBJRDFSA-N
MW316.74 g/mol
LogP3.48
Rot. Bonds5

About (Z)-4-[3-[(4-chlorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[3-[(4-chlorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 45481565) has the molecular formula C17H13ClO4 and a molecular weight of 316.74 g/mol. Its IUPAC name is (Z)-4-[3-[(4-chlorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3-[(4-chlorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID45481565
Molecular FormulaC17H13ClO4
Molecular Weight316.74 g/mol
Exact Mass316.05
IUPAC Name(Z)-4-[3-[(4-chlorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cccc(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H13ClO4/c18-14-6-4-11(5-7-14)8-12-2-1-3-13(9-12)15(19)10-16(20)17(21)22/h1-7,9-10,19H,8H2,(H,21,22)/b15-10-
InChIKeyIFGHEGWZBJOQPY-GDNBJRDFSA-N
XLogP3.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[(4-chlorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[3-[(4-chlorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 45481565) is (Z)-4-[3-[(4-chlorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[3-[(4-chlorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[3-[(4-chlorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cccc(Cc2ccc(Cl)cc2)c1.
What is the InChIKey of (Z)-4-[3-[(4-chlorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is IFGHEGWZBJOQPY-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H13ClO4/c18-14-6-4-11(5-7-14)8-12-2-1-3-13(9-12)15(19)10-16(20)17(21)22/h1-7,9-10,19H,8H2,(H,21,22)/b15-10-.
What are the key properties of (Z)-4-[3-[(4-chlorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[3-[(4-chlorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 316.74 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-[(4-chlorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 45481565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).