(Z)-2-(4-methylanilino)-4-oxo-4-phenylbut-2-enoic acid

C17H15NO3 — CID 2361177

IUPAC(Z)-2-(4-methylanilino)-4-oxo-4-phenylbut-2-enoic acid
SMILESCc1ccc(N/C(=C\C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H15NO3/c1-12-7-9-14(10-8-12)18-15(17(20)21)11-16(19)13-5-3-2-4-6-13/h2-11,18H,1H3,(H,20,21)/b15-11-
InChIKeyVTHKQWFEISPSGN-PTNGSMBKSA-N
MW281.31 g/mol
LogP3.26
Rot. Bonds5

About (Z)-2-(4-methylanilino)-4-oxo-4-phenylbut-2-enoic acid

(Z)-2-(4-methylanilino)-4-oxo-4-phenylbut-2-enoic acid (PubChem CID 2361177) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (Z)-2-(4-methylanilino)-4-oxo-4-phenylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(4-methylanilino)-4-oxo-4-phenylbut-2-enoic acid
PubChem CID2361177
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(Z)-2-(4-methylanilino)-4-oxo-4-phenylbut-2-enoic acid
SMILESCc1ccc(N/C(=C\C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H15NO3/c1-12-7-9-14(10-8-12)18-15(17(20)21)11-16(19)13-5-3-2-4-6-13/h2-11,18H,1H3,(H,20,21)/b15-11-
InChIKeyVTHKQWFEISPSGN-PTNGSMBKSA-N
XLogP3.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-methylanilino)-4-oxo-4-phenylbut-2-enoic acid?
The IUPAC name of (Z)-2-(4-methylanilino)-4-oxo-4-phenylbut-2-enoic acid (CID 2361177) is (Z)-2-(4-methylanilino)-4-oxo-4-phenylbut-2-enoic acid.
What is the SMILES notation for (Z)-2-(4-methylanilino)-4-oxo-4-phenylbut-2-enoic acid?
The canonical SMILES for (Z)-2-(4-methylanilino)-4-oxo-4-phenylbut-2-enoic acid is Cc1ccc(N/C(=C\C(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (Z)-2-(4-methylanilino)-4-oxo-4-phenylbut-2-enoic acid?
The InChIKey is VTHKQWFEISPSGN-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H15NO3/c1-12-7-9-14(10-8-12)18-15(17(20)21)11-16(19)13-5-3-2-4-6-13/h2-11,18H,1H3,(H,20,21)/b15-11-.
What are the key properties of (Z)-2-(4-methylanilino)-4-oxo-4-phenylbut-2-enoic acid?
(Z)-2-(4-methylanilino)-4-oxo-4-phenylbut-2-enoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-methylanilino)-4-oxo-4-phenylbut-2-enoic acid is sourced from PubChem (CID 2361177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).