(Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid

C17H15NO3 — CID 19133057

IUPAC(Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H15NO3/c1-12(11-16(19)20)17(21)18-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,21)(H,19,20)/b12-11-
InChIKeyMSFXGBMUWYCBLW-QXMHVHEDSA-N
MW281.31 g/mol
LogP3.32
Rot. Bonds4

About (Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid

(Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid (PubChem CID 19133057) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid
PubChem CID19133057
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H15NO3/c1-12(11-16(19)20)17(21)18-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,21)(H,19,20)/b12-11-
InChIKeyMSFXGBMUWYCBLW-QXMHVHEDSA-N
XLogP3.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.32
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

N-(4-phenylphenyl)acetamide
CID 19998
(E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid
CID 6389910
(E)-3-(3,5-diaminophenyl)-2-methyl-N-(4-phenylphenyl)prop-2-enamide
CID 145084891
(E)-N',2-dimethyl-N-phenylbut-2-enediamide
CID 69341649
N-[4-[(4-amino-2-methyl-4-oxobut-2-enoyl)amino]phenyl]-2-methylbut-2-enediamide
CID 54379503
ethane;3-methyl-4-oxo-4-(4-phenylphenyl)but-2-enoic acid
CID 91568344
4-(2-chloroanilino)-3-methyl-4-oxobut-2-enoic acid
CID 5056060
(Z)-4-(2-fluoroanilino)-3-methyl-4-oxobut-2-enoic acid
CID 7344015
(Z)-2-acetamido-3-phenyl-N-(4-phenylphenyl)prop-2-enamide
CID 9206311
(E)-3-anilinobut-2-enoic acid
CID 89350388
(Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid
CID 82335452
(E)-4-(2,6-difluoroanilino)-3-methyl-4-oxobut-2-enoic acid
CID 82335518

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid (CID 19133057) is (Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid is C/C(=C/C(=O)O)C(=O)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid?
The InChIKey is MSFXGBMUWYCBLW-QXMHVHEDSA-N. The full InChI is InChI=1S/C17H15NO3/c1-12(11-16(19)20)17(21)18-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,21)(H,19,20)/b12-11-.
What are the key properties of (Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid?
(Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid is sourced from PubChem (CID 19133057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).