dimethyl (Z)-2-[(E)-3-anilino-3-oxoprop-1-enyl]but-2-enedioate

C15H15NO5 — CID 101039758

IUPACdimethyl (Z)-2-[(E)-3-anilino-3-oxoprop-1-enyl]but-2-enedioate
SMILESCOC(=O)/C=C(/C=C/C(=O)Nc1ccccc1)C(=O)OC
InChIInChI=1S/C15H15NO5/c1-20-14(18)10-11(15(19)21-2)8-9-13(17)16-12-6-4-3-5-7-12/h3-10H,1-2H3,(H,16,17)/b9-8+,11-10-
InChIKeyOQRQCDRARGKCJU-OCBXPSTGSA-N
MW289.29 g/mol
LogP1.45
Rot. Bonds5

About dimethyl (Z)-2-[(E)-3-anilino-3-oxoprop-1-enyl]but-2-enedioate

dimethyl (Z)-2-[(E)-3-anilino-3-oxoprop-1-enyl]but-2-enedioate (PubChem CID 101039758) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is dimethyl (Z)-2-[(E)-3-anilino-3-oxoprop-1-enyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[(E)-3-anilino-3-oxoprop-1-enyl]but-2-enedioate
PubChem CID101039758
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Namedimethyl (Z)-2-[(E)-3-anilino-3-oxoprop-1-enyl]but-2-enedioate
SMILESCOC(=O)/C=C(/C=C/C(=O)Nc1ccccc1)C(=O)OC
InChIInChI=1S/C15H15NO5/c1-20-14(18)10-11(15(19)21-2)8-9-13(17)16-12-6-4-3-5-7-12/h3-10H,1-2H3,(H,16,17)/b9-8+,11-10-
InChIKeyOQRQCDRARGKCJU-OCBXPSTGSA-N
XLogP1.45
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-(anilinomethylidene)pent-2-enedioate
CID 3660146
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(Z)-N-phenylbut-2-enamide
CID 59909226
CID 162324012
CID 162324012
(E)-4-oxo-N,4-diphenylbut-2-enamide
CID 12588042
methyl (Z)-2-hydroxy-4-[4-[[(E)-3-hydroxy-4-methoxy-4-oxobut-2-enoyl]amino]anilino]-4-oxobut-2-enoate
CID 134489839
dimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate
CID 168568188
(E)-N-phenyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 8713738
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
dimethyl (E)-2-(3-phenylanilino)but-2-enedioate
CID 14626592
dimethyl (Z,4E)-3-hydroxy-4-(phenylhydrazinylidene)pent-2-enedioate
CID 171377139
sodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate
CID 174970196

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[(E)-3-anilino-3-oxoprop-1-enyl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[(E)-3-anilino-3-oxoprop-1-enyl]but-2-enedioate (CID 101039758) is dimethyl (Z)-2-[(E)-3-anilino-3-oxoprop-1-enyl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[(E)-3-anilino-3-oxoprop-1-enyl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[(E)-3-anilino-3-oxoprop-1-enyl]but-2-enedioate is COC(=O)/C=C(/C=C/C(=O)Nc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-[(E)-3-anilino-3-oxoprop-1-enyl]but-2-enedioate?
The InChIKey is OQRQCDRARGKCJU-OCBXPSTGSA-N. The full InChI is InChI=1S/C15H15NO5/c1-20-14(18)10-11(15(19)21-2)8-9-13(17)16-12-6-4-3-5-7-12/h3-10H,1-2H3,(H,16,17)/b9-8+,11-10-.
What are the key properties of dimethyl (Z)-2-[(E)-3-anilino-3-oxoprop-1-enyl]but-2-enedioate?
dimethyl (Z)-2-[(E)-3-anilino-3-oxoprop-1-enyl]but-2-enedioate has a molecular weight of 289.29 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[(E)-3-anilino-3-oxoprop-1-enyl]but-2-enedioate is sourced from PubChem (CID 101039758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).