4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

C21H19NO7 — CID 157466142

IUPAC4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCOc1ccc(/C=C/C(=O)Nc2cccc(C(O)=CC(=O)C(=O)O)c2)cc1OC
InChIInChI=1S/C21H19NO7/c1-28-18-8-6-13(10-19(18)29-2)7-9-20(25)22-15-5-3-4-14(11-15)16(23)12-17(24)21(26)27/h3-12,23H,1-2H3,(H,22,25)(H,26,27)/b9-7+,16-12?
InChIKeyLQKPAISWRROEGZ-YPJIHQTBSA-N
MW397.38 g/mol
LogP2.91
Rot. Bonds8

About 4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 157466142) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is 4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID157466142
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCOc1ccc(/C=C/C(=O)Nc2cccc(C(O)=CC(=O)C(=O)O)c2)cc1OC
InChIInChI=1S/C21H19NO7/c1-28-18-8-6-13(10-19(18)29-2)7-9-20(25)22-15-5-3-4-14(11-15)16(23)12-17(24)21(26)27/h3-12,23H,1-2H3,(H,22,25)(H,26,27)/b9-7+,16-12?
InChIKeyLQKPAISWRROEGZ-YPJIHQTBSA-N
XLogP2.91
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid
CID 71717789
3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid
CID 154343618
(E)-3-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-N-hydroxyprop-2-enamide
CID 88960787
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-(2-methoxyethyl)benzamide
CID 17218973
(E)-N-[3-(4-tert-butylbenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 46772003
3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 51152920
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide
CID 73391551
N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230619
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359720
dimethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 1328960
(E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide
CID 30779152
ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 9228215

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 157466142) is 4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is COc1ccc(/C=C/C(=O)Nc2cccc(C(O)=CC(=O)C(=O)O)c2)cc1OC.
What is the InChIKey of 4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is LQKPAISWRROEGZ-YPJIHQTBSA-N. The full InChI is InChI=1S/C21H19NO7/c1-28-18-8-6-13(10-19(18)29-2)7-9-20(25)22-15-5-3-4-14(11-15)16(23)12-17(24)21(26)27/h3-12,23H,1-2H3,(H,22,25)(H,26,27)/b9-7+,16-12?.
What are the key properties of 4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 397.38 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 157466142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).