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

C21H21NO7 — CID 51045820

IUPACdimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(N/C=C/C(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H21NO7/c1-26-18-8-6-13(12-19(18)27-2)17(23)9-10-22-16-11-14(20(24)28-3)5-7-15(16)21(25)29-4/h5-12,22H,1-4H3/b10-9+
InChIKeyYRRZESFKXBKHFZ-MDZDMXLPSA-N
MW399.40 g/mol
LogP3.09
Rot. Bonds8

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

dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate (PubChem CID 51045820) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
PubChem CID51045820
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Namedimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(N/C=C/C(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H21NO7/c1-26-18-8-6-13(12-19(18)27-2)17(23)9-10-22-16-11-14(20(24)28-3)5-7-15(16)21(25)29-4/h5-12,22H,1-4H3/b10-9+
InChIKeyYRRZESFKXBKHFZ-MDZDMXLPSA-N
XLogP3.09
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 46858592
methyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate
CID 51045822
(E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045841
(E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2289698
(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 2290472
1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
CID 2909255
(E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one
CID 51045845
(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045827
ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2287929
methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 101360662
(Z)-3-(3-chloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 98392202
1-(3,4-dimethoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one
CID 74662132

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate (CID 51045820) is dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(N/C=C/C(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is YRRZESFKXBKHFZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H21NO7/c1-26-18-8-6-13(12-19(18)27-2)17(23)9-10-22-16-11-14(20(24)28-3)5-7-15(16)21(25)29-4/h5-12,22H,1-4H3/b10-9+.
What are the key properties of dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 399.40 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 51045820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).