methyl 2-anilino-4-oxo-4-phenylbut-2-enoate

C17H15NO3 — CID 790046

IUPACmethyl 2-anilino-4-oxo-4-phenylbut-2-enoate
SMILESCOC(=O)C(=CC(=O)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C17H15NO3/c1-21-17(20)15(18-14-10-6-3-7-11-14)12-16(19)13-8-4-2-5-9-13/h2-12,18H,1H3
InChIKeyCJYNPCXYNBSISU-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.04
Rot. Bonds5

About methyl 2-anilino-4-oxo-4-phenylbut-2-enoate

methyl 2-anilino-4-oxo-4-phenylbut-2-enoate (PubChem CID 790046) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 2-anilino-4-oxo-4-phenylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-anilino-4-oxo-4-phenylbut-2-enoate
PubChem CID790046
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Namemethyl 2-anilino-4-oxo-4-phenylbut-2-enoate
SMILESCOC(=O)C(=CC(=O)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C17H15NO3/c1-21-17(20)15(18-14-10-6-3-7-11-14)12-16(19)13-8-4-2-5-9-13/h2-12,18H,1H3
InChIKeyCJYNPCXYNBSISU-UHFFFAOYSA-N
XLogP3.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ester(24)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate
CID 3124212
2-(4-methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione
CID 619819
ethyl (Z)-2-anilino-4-(4-hydroxyphenyl)-4-oxobut-2-enoate
CID 46496937
1-O-methyl 5-O-propan-2-yl 2-anilino-4-oxopent-2-enedioate
CID 23278565
methyl 2-amino-4-oxo-4-phenylbut-2-enoate
CID 85280020
methyl (E)-2-methyl-4-oxo-4-phenylbut-2-enoate
CID 641404
dimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate
CID 168568188
(Z)-3-anilino-4-methoxy-4-methyl-1-phenylpent-2-en-1-one
CID 91872186
methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate
CID 143031018
(Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid
CID 17387425
methyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 2208554
methyl 2-(2-benzhydrylidenehydrazinyl)-4-(4-methylphenyl)-4-oxobut-2-enoate
CID 151197651

Frequently Asked Questions

What is the IUPAC name of methyl 2-anilino-4-oxo-4-phenylbut-2-enoate?
The IUPAC name of methyl 2-anilino-4-oxo-4-phenylbut-2-enoate (CID 790046) is methyl 2-anilino-4-oxo-4-phenylbut-2-enoate.
What is the SMILES notation for methyl 2-anilino-4-oxo-4-phenylbut-2-enoate?
The canonical SMILES for methyl 2-anilino-4-oxo-4-phenylbut-2-enoate is COC(=O)C(=CC(=O)c1ccccc1)Nc1ccccc1.
What is the InChIKey of methyl 2-anilino-4-oxo-4-phenylbut-2-enoate?
The InChIKey is CJYNPCXYNBSISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-21-17(20)15(18-14-10-6-3-7-11-14)12-16(19)13-8-4-2-5-9-13/h2-12,18H,1H3.
What are the key properties of methyl 2-anilino-4-oxo-4-phenylbut-2-enoate?
methyl 2-anilino-4-oxo-4-phenylbut-2-enoate has a molecular weight of 281.31 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-anilino-4-oxo-4-phenylbut-2-enoate is sourced from PubChem (CID 790046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).