[3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate

C20H18O6 — CID 71324556

IUPAC[3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCOc1ccc(C(=O)C=Cc2ccc(OC(C)=O)cc2OC(C)=O)cc1
InChIInChI=1S/C20H18O6/c1-13(21)25-18-10-6-16(20(12-18)26-14(2)22)7-11-19(23)15-4-8-17(24-3)9-5-15/h4-12H,1-3H3
InChIKeyUJTMGDMAFMOVMC-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.44
Rot. Bonds6

About [3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate

[3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 71324556) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is [3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID71324556
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name[3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
SMILESCOc1ccc(C(=O)C=Cc2ccc(OC(C)=O)cc2OC(C)=O)cc1
InChIInChI=1S/C20H18O6/c1-13(21)25-18-10-6-16(20(12-18)26-14(2)22)7-11-19(23)15-4-8-17(24-3)9-5-15/h4-12H,1-3H3
InChIKeyUJTMGDMAFMOVMC-UHFFFAOYSA-N
XLogP3.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate 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-(2,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557240
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
(E)-3-(2,4-dimethoxyphenyl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 10131464
[4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3526790
[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234408
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
1-(4-chlorophenyl)-3-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 54369733
N-[4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
CID 71935173
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 5340533
3-(4-methoxy-2,6-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 70019176
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate
CID 46702268
2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4-methoxybenzaldehyde
CID 50922958

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate (CID 71324556) is [3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate is COc1ccc(C(=O)C=Cc2ccc(OC(C)=O)cc2OC(C)=O)cc1.
What is the InChIKey of [3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is UJTMGDMAFMOVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-13(21)25-18-10-6-16(20(12-18)26-14(2)22)7-11-19(23)15-4-8-17(24-3)9-5-15/h4-12H,1-3H3.
What are the key properties of [3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate?
[3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 354.36 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 71324556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).