(E)-4-[3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid

C14H12N2O6 — CID 744590

IUPAC(E)-4-[3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(NC(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C14H12N2O6/c17-11(4-6-13(19)20)15-9-2-1-3-10(8-9)16-12(18)5-7-14(21)22/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b6-4+,7-5+
InChIKeySKDIMRRKRVTENP-YDFGWWAZSA-N
MW304.26 g/mol
LogP0.85
Rot. Bonds6

About (E)-4-[3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid

(E)-4-[3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid (PubChem CID 744590) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is (E)-4-[3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
PubChem CID744590
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Name(E)-4-[3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(NC(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C14H12N2O6/c17-11(4-6-13(19)20)15-9-2-1-3-10(8-9)16-12(18)5-7-14(21)22/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b6-4+,7-5+
InChIKeySKDIMRRKRVTENP-YDFGWWAZSA-N
XLogP0.85
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

m-Aminoacetanilide
CID 7604
N-(3-Aminophenyl)propanamide
CID 89953
N,N'-1,3-Phenylenebis(acetamide)
CID 82506
Acetamide, N-(3-aminophenyl)-, hydrochloride (1:1)
CID 458805
Maleic acid anilide
CID 1550938
(2Z)-4-(4-Fluoroanilino)-4-oxobut-2-enoic acid
CID 1551046
4-Acetamidocinnamic acid
CID 5357155
(E)-4-(2,6-difluoroanilino)-4-oxobut-2-enoic acid
CID 5713747
4-(2,5-Difluoroanilino)-4-oxobut-2-enoic acid
CID 5940138
4-Oxo-4-(2,3,4-trifluoroanilino)but-2-enoic acid
CID 5702484
(Z)-4-(2-fluoroanilino)-4-oxobut-2-enoic acid
CID 1581622
(2Z)-4-[(4-nitrophenyl)amino]-4-oxobut-2-enoic acid
CID 2829320

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid (CID 744590) is (E)-4-[3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cccc(NC(=O)/C=C/C(=O)O)c1.
What is the InChIKey of (E)-4-[3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid?
The InChIKey is SKDIMRRKRVTENP-YDFGWWAZSA-N. The full InChI is InChI=1S/C14H12N2O6/c17-11(4-6-13(19)20)15-9-2-1-3-10(8-9)16-12(18)5-7-14(21)22/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b6-4+,7-5+.
What are the key properties of (E)-4-[3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid?
(E)-4-[3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid has a molecular weight of 304.26 g/mol, XLogP of 0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 744590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).