dimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate

C21H21NO6 — CID 46858592

IUPACdimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
SMILESCCOc1ccc(C(=O)/C=C/Nc2cc(C(=O)OC)ccc2C(=O)OC)cc1
InChIInChI=1S/C21H21NO6/c1-4-28-16-8-5-14(6-9-16)19(23)11-12-22-18-13-15(20(24)26-2)7-10-17(18)21(25)27-3/h5-13,22H,4H2,1-3H3/b12-11+
InChIKeyVCVJLCXVEQZYCT-VAWYXSNFSA-N
MW383.40 g/mol
LogP3.47
Rot. Bonds8

About dimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate (PubChem CID 46858592) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is dimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
PubChem CID46858592
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Namedimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
SMILESCCOc1ccc(C(=O)/C=C/Nc2cc(C(=O)OC)ccc2C(=O)OC)cc1
InChIInChI=1S/C21H21NO6/c1-4-28-16-8-5-14(6-9-16)19(23)11-12-22-18-13-15(20(24)26-2)7-10-17(18)21(25)27-3/h5-13,22H,4H2,1-3H3/b12-11+
InChIKeyVCVJLCXVEQZYCT-VAWYXSNFSA-N
XLogP3.47
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 51045820
(E)-3-(2-benzoylanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 46858582
methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 101360662
methyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate
CID 51045822
(E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 46858600
(E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one
CID 46858650
methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate
CID 8920139
methyl 3-ethoxybenzoate
CID 3267781
methyl 2-bromo-4-(4-ethoxybenzoyl)benzoate
CID 89453280
methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 98670386
3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 3931527
(E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 51045660

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate (CID 46858592) is dimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate is CCOc1ccc(C(=O)/C=C/Nc2cc(C(=O)OC)ccc2C(=O)OC)cc1.
What is the InChIKey of dimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is VCVJLCXVEQZYCT-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H21NO6/c1-4-28-16-8-5-14(6-9-16)19(23)11-12-22-18-13-15(20(24)26-2)7-10-17(18)21(25)27-3/h5-13,22H,4H2,1-3H3/b12-11+.
What are the key properties of dimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 383.40 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 46858592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).