(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid

C17H13NO4 — CID 707781

IUPAC(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H13NO4/c19-15(10-11-16(20)21)18-14-8-6-13(7-9-14)17(22)12-4-2-1-3-5-12/h1-11H,(H,18,19)(H,20,21)/b11-10+
InChIKeyNOXAGFBCQHLMOT-ZHACJKMWSA-N
MW295.29 g/mol
LogP2.50
Rot. Bonds5

About (E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid

(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid (PubChem CID 707781) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is (E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
PubChem CID707781
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H13NO4/c19-15(10-11-16(20)21)18-14-8-6-13(7-9-14)17(22)12-4-2-1-3-5-12/h1-11H,(H,18,19)(H,20,21)/b11-10+
InChIKeyNOXAGFBCQHLMOT-ZHACJKMWSA-N
XLogP2.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid
CID 102267327
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(Z)-4-oxo-4-[4-[(E)-3-phenylprop-2-enoyl]anilino]but-2-enoic acid
CID 11099271
4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
(E)-4-oxo-N,4-diphenylbut-2-enamide
CID 12588042
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid
CID 4195955
4-(naphthalen-2-ylamino)-4-oxobut-2-enoic acid
CID 740391
(E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17234256
(Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 54609782

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid (CID 707781) is (E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid?
The InChIKey is NOXAGFBCQHLMOT-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H13NO4/c19-15(10-11-16(20)21)18-14-8-6-13(7-9-14)17(22)12-4-2-1-3-5-12/h1-11H,(H,18,19)(H,20,21)/b11-10+.
What are the key properties of (E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid?
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid has a molecular weight of 295.29 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 707781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).