(Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid

C14H15NO3 — CID 70492143

IUPAC(Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid
SMILESC/C=C(/C)c1ccccc1NC(=O)/C=C\C(=O)O
InChIInChI=1S/C14H15NO3/c1-3-10(2)11-6-4-5-7-12(11)15-13(16)8-9-14(17)18/h3-9H,1-2H3,(H,15,16)(H,17,18)/b9-8-,10-3-
InChIKeyXQOKZYWOPOSGIW-VRVALFJFSA-N
MW245.28 g/mol
LogP2.69
Rot. Bonds4

About (Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid

(Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid (PubChem CID 70492143) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid
PubChem CID70492143
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid
SMILESC/C=C(/C)c1ccccc1NC(=O)/C=C\C(=O)O
InChIInChI=1S/C14H15NO3/c1-3-10(2)11-6-4-5-7-12(11)15-13(16)8-9-14(17)18/h3-9H,1-2H3,(H,15,16)(H,17,18)/b9-8-,10-3-
InChIKeyXQOKZYWOPOSGIW-VRVALFJFSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid
CID 6364927
4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid
CID 54218562
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid
CID 54868437
4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid
CID 4929672
(E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17151177
(E)-4-[2-(dimethylamino)anilino]-4-oxobut-2-enoic acid
CID 60940677
(E)-4-[2-(methoxymethyl)anilino]-4-oxobut-2-enoic acid
CID 54868087
(E)-4-(2-ethylsulfonylanilino)-4-oxobut-2-enoic acid
CID 54868479
(E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid
CID 851884
(E)-N-(2-benzoylphenyl)but-2-enamide
CID 20555207

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid (CID 70492143) is (Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid is C/C=C(/C)c1ccccc1NC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is XQOKZYWOPOSGIW-VRVALFJFSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-10(2)11-6-4-5-7-12(11)15-13(16)8-9-14(17)18/h3-9H,1-2H3,(H,15,16)(H,17,18)/b9-8-,10-3-.
What are the key properties of (Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid?
(Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 70492143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).