[4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate

C24H20O4 — CID 5089286

IUPAC[4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate
SMILESCOc1ccc(C(=O)C=Cc2ccc(OC(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C24H20O4/c1-17-5-3-4-6-22(17)24(26)28-21-12-7-18(8-13-21)9-16-23(25)19-10-14-20(27-2)15-11-19/h3-16H,1-2H3
InChIKeyQYKABLJCDGTGAL-UHFFFAOYSA-N
MW372.42 g/mol
LogP5.12
Rot. Bonds6

About [4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate

[4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate (PubChem CID 5089286) has the molecular formula C24H20O4 and a molecular weight of 372.42 g/mol. Its IUPAC name is [4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate
PubChem CID5089286
Molecular FormulaC24H20O4
Molecular Weight372.42 g/mol
Exact Mass372.14
IUPAC Name[4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate
SMILESCOc1ccc(C(=O)C=Cc2ccc(OC(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C24H20O4/c1-17-5-3-4-6-22(17)24(26)28-21-12-7-18(8-13-21)9-16-23(25)19-10-14-20(27-2)15-11-19/h3-16H,1-2H3
InChIKeyQYKABLJCDGTGAL-UHFFFAOYSA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate 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)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470
[4-[3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-methylbenzoate
CID 3526800
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 51521387
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl] 2-chlorobenzoate
CID 3535190
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 6267304
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6124458
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
(4-methoxycarbonylphenyl) 2-methylbenzoate
CID 576739
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate?
The IUPAC name of [4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate (CID 5089286) is [4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate?
The canonical SMILES for [4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate is COc1ccc(C(=O)C=Cc2ccc(OC(=O)c3ccccc3C)cc2)cc1.
What is the InChIKey of [4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate?
The InChIKey is QYKABLJCDGTGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O4/c1-17-5-3-4-6-22(17)24(26)28-21-12-7-18(8-13-21)9-16-23(25)19-10-14-20(27-2)15-11-19/h3-16H,1-2H3.
What are the key properties of [4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate?
[4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate has a molecular weight of 372.42 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 5089286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).