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

C14H12N2O6 — CID 717763

IUPAC(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H12N2O6/c17-11(5-7-13(19)20)15-9-3-1-2-4-10(9)16-12(18)6-8-14(21)22/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b7-5+,8-6+
InChIKeyBUZUJIODQZZMDT-KQQUZDAGSA-N
MW304.26 g/mol
LogP0.85
Rot. Bonds6

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

(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid (PubChem CID 717763) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is (E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
PubChem CID717763
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Name(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C14H12N2O6/c17-11(5-7-13(19)20)15-9-3-1-2-4-10(9)16-12(18)6-8-14(21)22/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b7-5+,8-6+
InChIKeyBUZUJIODQZZMDT-KQQUZDAGSA-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

4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid
CID 6364927
(E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid
CID 60940677
4-oxo-4-(2-sulfoanilino)but-2-enoic acid
CID 54030607
4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid
CID 54218562
(Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid
CID 70492143
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid
CID 54868479
(E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid
CID 54868087
(E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid
CID 54868450
(E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 2143440
3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid
CID 54868437

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid (CID 717763) is (E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccccc1NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid?
The InChIKey is BUZUJIODQZZMDT-KQQUZDAGSA-N. The full InChI is InChI=1S/C14H12N2O6/c17-11(5-7-13(19)20)15-9-3-1-2-4-10(9)16-12(18)6-8-14(21)22/h1-8H,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/b7-5+,8-6+.
What are the key properties of (E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid?
(E)-4-[2-[[(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-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 717763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).