4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid

C14H13NO7 — CID 771032

IUPAC4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
SMILESCOC(=O)c1cc(NC(=O)C=CC(=O)O)cc(C(=O)OC)c1
InChIInChI=1S/C14H13NO7/c1-21-13(19)8-5-9(14(20)22-2)7-10(6-8)15-11(16)3-4-12(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKeyMQDKTNLPPBONNN-UHFFFAOYSA-N
MW307.26 g/mol
LogP0.84
Rot. Bonds5

About 4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid

4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 771032) has the molecular formula C14H13NO7 and a molecular weight of 307.26 g/mol. Its IUPAC name is 4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
PubChem CID771032
Molecular FormulaC14H13NO7
Molecular Weight307.26 g/mol
Exact Mass307.07
IUPAC Name4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
SMILESCOC(=O)c1cc(NC(=O)C=CC(=O)O)cc(C(=O)OC)c1
InChIInChI=1S/C14H13NO7/c1-21-13(19)8-5-9(14(20)22-2)7-10(6-8)15-11(16)3-4-12(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKeyMQDKTNLPPBONNN-UHFFFAOYSA-N
XLogP0.84
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid
CID 4102199
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate
CID 1358416
dimethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 1328960
dimethyl 5-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 26695298
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate
CID 71122038
dimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 6234837
methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate
CID 715634
3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid
CID 22988194
4-(3-fluoro-5-methylanilino)-4-oxobut-2-enoic acid
CID 79049167

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid (CID 771032) is 4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid is COC(=O)c1cc(NC(=O)C=CC(=O)O)cc(C(=O)OC)c1.
What is the InChIKey of 4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is MQDKTNLPPBONNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO7/c1-21-13(19)8-5-9(14(20)22-2)7-10(6-8)15-11(16)3-4-12(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid?
4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 307.26 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 771032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).