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

C14H13NO7 — CID 711394

IUPAC(E)-4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C14H13NO7/c1-21-13(19)8-3-4-9(14(20)22-2)10(7-8)15-11(16)5-6-12(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)/b6-5+
InChIKeyVWDUAIVTBAQGNF-AATRIKPKSA-N
MW307.26 g/mol
LogP0.84
Rot. Bonds5

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

(E)-4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 711394) has the molecular formula C14H13NO7 and a molecular weight of 307.26 g/mol. Its IUPAC name is (E)-4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
PubChem CID711394
Molecular FormulaC14H13NO7
Molecular Weight307.26 g/mol
Exact Mass307.07
IUPAC Name(E)-4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C14H13NO7/c1-21-13(19)8-3-4-9(14(20)22-2)10(7-8)15-11(16)5-6-12(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)/b6-5+
InChIKeyVWDUAIVTBAQGNF-AATRIKPKSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid (CID 711394) is (E)-4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid is COC(=O)c1ccc(C(=O)OC)c(NC(=O)/C=C/C(=O)O)c1.
What is the InChIKey of (E)-4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is VWDUAIVTBAQGNF-AATRIKPKSA-N. The full InChI is InChI=1S/C14H13NO7/c1-21-13(19)8-3-4-9(14(20)22-2)10(7-8)15-11(16)5-6-12(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)/b6-5+.
What are the key properties of (E)-4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid?
(E)-4-[2,5-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 (E)-4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 711394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).