ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate

C20H21NO5 — CID 2287929

IUPACethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1cccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C20H21NO5/c1-4-26-20(23)15-6-5-7-16(12-15)21-11-10-17(22)14-8-9-18(24-2)19(13-14)25-3/h5-13,21H,4H2,1-3H3/b11-10+
InChIKeyZBOFMIDXABJJBH-ZHACJKMWSA-N
MW355.39 g/mol
LogP3.69
Rot. Bonds8

About ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate

ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 2287929) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
PubChem CID2287929
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Nameethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1cccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C20H21NO5/c1-4-26-20(23)15-6-5-7-16(12-15)21-11-10-17(22)14-8-9-18(24-2)19(13-14)25-3/h5-13,21H,4H2,1-3H3/b11-10+
InChIKeyZBOFMIDXABJJBH-ZHACJKMWSA-N
XLogP3.69
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 39346398
(Z)-3-(3-chloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 98392202
(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045827
(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 2290472
ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 9228215
(E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one
CID 51045845
(E)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 882690
methyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate
CID 51045822
dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 51045820
ethyl 3-[(3-fluoro-4-methoxybenzoyl)amino]benzoate
CID 9228357
4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide
CID 51045846
(E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2289698

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate (CID 2287929) is ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate is CCOC(=O)c1cccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is ZBOFMIDXABJJBH-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H21NO5/c1-4-26-20(23)15-6-5-7-16(12-15)21-11-10-17(22)14-8-9-18(24-2)19(13-14)25-3/h5-13,21H,4H2,1-3H3/b11-10+.
What are the key properties of ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate?
ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 355.39 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 2287929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).