4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid

C18H16O4 — CID 7212866

IUPAC4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCc1cc(C)c(O)c(C(=O)/C=C/c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H16O4/c1-11-9-12(2)17(20)15(10-11)16(19)8-5-13-3-6-14(7-4-13)18(21)22/h3-10,20H,1-2H3,(H,21,22)/b8-5+
InChIKeyJZKGVQDOUYSVJH-VMPITWQZSA-N
MW296.32 g/mol
LogP3.60
Rot. Bonds4

About 4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 7212866) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID7212866
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCc1cc(C)c(O)c(C(=O)/C=C/c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C18H16O4/c1-11-9-12(2)17(20)15(10-11)16(19)8-5-13-3-6-14(7-4-13)18(21)22/h3-10,20H,1-2H3,(H,21,22)/b8-5+
InChIKeyJZKGVQDOUYSVJH-VMPITWQZSA-N
XLogP3.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(2-hydroxy-3,5-dimethylphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 7575127
4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5272792
(Z)-1-(2,4-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 92908631
4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 82640426
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
(E)-1-(3-bromo-2-hydroxy-5-methylphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 11501219
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299
4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5227575
(2-hydroxy-3,5-dimethylphenyl)-(4-methylphenyl)methanone
CID 13251027
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-[(E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 6439249

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid (CID 7212866) is 4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid is Cc1cc(C)c(O)c(C(=O)/C=C/c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is JZKGVQDOUYSVJH-VMPITWQZSA-N. The full InChI is InChI=1S/C18H16O4/c1-11-9-12(2)17(20)15(10-11)16(19)8-5-13-3-6-14(7-4-13)18(21)22/h3-10,20H,1-2H3,(H,21,22)/b8-5+.
What are the key properties of 4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 7212866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).