(Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid

C21H19NO6 — CID 10981804

IUPAC(Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)c2ccc(NC(=O)/C=C\C(=O)O)cc2)cc1OC
InChIInChI=1S/C21H19NO6/c1-27-18-10-4-14(13-19(18)28-2)3-9-17(23)15-5-7-16(8-6-15)22-20(24)11-12-21(25)26/h3-13H,1-2H3,(H,22,24)(H,25,26)/b9-3+,12-11-
InChIKeyAYPBHAZHVHHDMD-UXQRUXMWSA-N
MW381.38 g/mol
LogP3.18
Rot. Bonds8

About (Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid

(Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 10981804) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is (Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid
PubChem CID10981804
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name(Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)c2ccc(NC(=O)/C=C\C(=O)O)cc2)cc1OC
InChIInChI=1S/C21H19NO6/c1-27-18-10-4-14(13-19(18)28-2)3-9-17(23)15-5-7-16(8-6-15)22-20(24)11-12-21(25)26/h3-13H,1-2H3,(H,22,24)(H,25,26)/b9-3+,12-11-
InChIKeyAYPBHAZHVHHDMD-UXQRUXMWSA-N
XLogP3.18
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-[[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885040
(Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid
CID 11099271
3-(3,4-dimethoxyphenyl)-N-[4-(pyridine-4-carbonyl)phenyl]prop-2-enamide
CID 991012
(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176
(Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid
CID 10948254
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545
dimethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 1328960
4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide
CID 17196156
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2165276
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid (CID 10981804) is (Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid is COc1ccc(/C=C/C(=O)c2ccc(NC(=O)/C=C\C(=O)O)cc2)cc1OC.
What is the InChIKey of (Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is AYPBHAZHVHHDMD-UXQRUXMWSA-N. The full InChI is InChI=1S/C21H19NO6/c1-27-18-10-4-14(13-19(18)28-2)3-9-17(23)15-5-7-16(8-6-15)22-20(24)11-12-21(25)26/h3-13H,1-2H3,(H,22,24)(H,25,26)/b9-3+,12-11-.
What are the key properties of (Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid?
(Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 381.38 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 10981804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).