4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid

C12H13NO5 — CID 4102199

IUPAC4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid
SMILESCOc1cc(NC(=O)C=CC(=O)O)cc(OC)c1
InChIInChI=1S/C12H13NO5/c1-17-9-5-8(6-10(7-9)18-2)13-11(14)3-4-12(15)16/h3-7H,1-2H3,(H,13,14)(H,15,16)
InChIKeyMEOBTNFTCQWRMP-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.28
Rot. Bonds5

About 4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid

4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid (PubChem CID 4102199) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid
PubChem CID4102199
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid
SMILESCOc1cc(NC(=O)C=CC(=O)O)cc(OC)c1
InChIInChI=1S/C12H13NO5/c1-17-9-5-8(6-10(7-9)18-2)13-11(14)3-4-12(15)16/h3-7H,1-2H3,(H,13,14)(H,15,16)
InChIKeyMEOBTNFTCQWRMP-UHFFFAOYSA-N
XLogP1.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-enamide
CID 874970
4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 771032
N-(3,5-dimethoxyphenyl)acetamide
CID 702039
(E)-4-(3,4-difluorophenyl)-N-(3,5-dimethoxyphenyl)-4-oxobut-2-enamide
CID 9044800
(E)-N-(3,5-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 9096903
(E)-N-(3,5-dimethoxyphenyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 9192243
(Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid
CID 82036897
(E)-3-(4-cyanophenyl)-N-(3,5-dimethoxyphenyl)prop-2-enamide
CID 9096818
4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid
CID 79049167
(E)-3-(3,5-dimethoxyphenyl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26703055
(E)-N-(3,5-dimethoxyphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7668716

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid (CID 4102199) is 4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid is COc1cc(NC(=O)C=CC(=O)O)cc(OC)c1.
What is the InChIKey of 4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid?
The InChIKey is MEOBTNFTCQWRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-17-9-5-8(6-10(7-9)18-2)13-11(14)3-4-12(15)16/h3-7H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid?
4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid has a molecular weight of 251.24 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 4102199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).