[4-[(E)-3-oxo-3-(3,4,5-trimethoxyanilino)prop-1-enyl]phenyl] acetate

C20H21NO6 — CID 90670908

IUPAC[4-[(E)-3-oxo-3-(3,4,5-trimethoxyanilino)prop-1-enyl]phenyl] acetate
SMILESCOc1cc(NC(=O)/C=C/c2ccc(OC(C)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C20H21NO6/c1-13(22)27-16-8-5-14(6-9-16)7-10-19(23)21-15-11-17(24-2)20(26-4)18(12-15)25-3/h5-12H,1-4H3,(H,21,23)/b10-7+
InChIKeyRVOHKTOBKXVBJR-JXMROGBWSA-N
MW371.39 g/mol
LogP3.29
Rot. Bonds7

About [4-[(E)-3-oxo-3-(3,4,5-trimethoxyanilino)prop-1-enyl]phenyl] acetate

[4-[(E)-3-oxo-3-(3,4,5-trimethoxyanilino)prop-1-enyl]phenyl] acetate (PubChem CID 90670908) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is [4-[(E)-3-oxo-3-(3,4,5-trimethoxyanilino)prop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-3-oxo-3-(3,4,5-trimethoxyanilino)prop-1-enyl]phenyl] acetate
PubChem CID90670908
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[4-[(E)-3-oxo-3-(3,4,5-trimethoxyanilino)prop-1-enyl]phenyl] acetate
SMILESCOc1cc(NC(=O)/C=C/c2ccc(OC(C)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C20H21NO6/c1-13(22)27-16-8-5-14(6-9-16)7-10-19(23)21-15-11-17(24-2)20(26-4)18(12-15)25-3/h5-12H,1-4H3,(H,21,23)/b10-7+
InChIKeyRVOHKTOBKXVBJR-JXMROGBWSA-N
XLogP3.29
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
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 [4-[(E)-3-oxo-3-(3,4,5-trimethoxyanilino)prop-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

N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-3-(3,5-dimethoxyphenyl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26703055
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
(E)-3-(3-amino-4-methoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359458
(E)-3-(3-hydroxyphenyl)-N-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135360057
N-(3-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1320377
3-phenyl-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359677
(E)-3-(5-methylfuran-2-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26101754
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359720
(E)-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 155816075
(E)-N-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807639

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-oxo-3-(3,4,5-trimethoxyanilino)prop-1-enyl]phenyl] acetate?
The IUPAC name of [4-[(E)-3-oxo-3-(3,4,5-trimethoxyanilino)prop-1-enyl]phenyl] acetate (CID 90670908) is [4-[(E)-3-oxo-3-(3,4,5-trimethoxyanilino)prop-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-3-oxo-3-(3,4,5-trimethoxyanilino)prop-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-3-oxo-3-(3,4,5-trimethoxyanilino)prop-1-enyl]phenyl] acetate is COc1cc(NC(=O)/C=C/c2ccc(OC(C)=O)cc2)cc(OC)c1OC.
What is the InChIKey of [4-[(E)-3-oxo-3-(3,4,5-trimethoxyanilino)prop-1-enyl]phenyl] acetate?
The InChIKey is RVOHKTOBKXVBJR-JXMROGBWSA-N. The full InChI is InChI=1S/C20H21NO6/c1-13(22)27-16-8-5-14(6-9-16)7-10-19(23)21-15-11-17(24-2)20(26-4)18(12-15)25-3/h5-12H,1-4H3,(H,21,23)/b10-7+.
What are the key properties of [4-[(E)-3-oxo-3-(3,4,5-trimethoxyanilino)prop-1-enyl]phenyl] acetate?
[4-[(E)-3-oxo-3-(3,4,5-trimethoxyanilino)prop-1-enyl]phenyl] acetate has a molecular weight of 371.39 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-oxo-3-(3,4,5-trimethoxyanilino)prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 90670908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).