propan-2-yl (Z)-4-(4-methylanilino)-2-oxo-4-phenylbut-3-enoate

C20H21NO3 — CID 2904966

IUPACpropan-2-yl (Z)-4-(4-methylanilino)-2-oxo-4-phenylbut-3-enoate
SMILESCc1ccc(N/C(=C\C(=O)C(=O)OC(C)C)c2ccccc2)cc1
InChIInChI=1S/C20H21NO3/c1-14(2)24-20(23)19(22)13-18(16-7-5-4-6-8-16)21-17-11-9-15(3)10-12-17/h4-14,21H,1-3H3/b18-13-
InChIKeyUWEKUCDZSKHIFZ-AQTBWJFISA-N
MW323.39 g/mol
LogP3.97
Rot. Bonds6

About propan-2-yl (Z)-4-(4-methylanilino)-2-oxo-4-phenylbut-3-enoate

propan-2-yl (Z)-4-(4-methylanilino)-2-oxo-4-phenylbut-3-enoate (PubChem CID 2904966) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is propan-2-yl (Z)-4-(4-methylanilino)-2-oxo-4-phenylbut-3-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-4-(4-methylanilino)-2-oxo-4-phenylbut-3-enoate
PubChem CID2904966
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namepropan-2-yl (Z)-4-(4-methylanilino)-2-oxo-4-phenylbut-3-enoate
SMILESCc1ccc(N/C(=C\C(=O)C(=O)OC(C)C)c2ccccc2)cc1
InChIInChI=1S/C20H21NO3/c1-14(2)24-20(23)19(22)13-18(16-7-5-4-6-8-16)21-17-11-9-15(3)10-12-17/h4-14,21H,1-3H3/b18-13-
InChIKeyUWEKUCDZSKHIFZ-AQTBWJFISA-N
XLogP3.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl (Z)-4-(4-methylanilino)-2-oxo-4-phenylbut-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-4-(4-methylanilino)-2-oxo-4-phenylbut-3-enoate?
The IUPAC name of propan-2-yl (Z)-4-(4-methylanilino)-2-oxo-4-phenylbut-3-enoate (CID 2904966) is propan-2-yl (Z)-4-(4-methylanilino)-2-oxo-4-phenylbut-3-enoate.
What is the SMILES notation for propan-2-yl (Z)-4-(4-methylanilino)-2-oxo-4-phenylbut-3-enoate?
The canonical SMILES for propan-2-yl (Z)-4-(4-methylanilino)-2-oxo-4-phenylbut-3-enoate is Cc1ccc(N/C(=C\C(=O)C(=O)OC(C)C)c2ccccc2)cc1.
What is the InChIKey of propan-2-yl (Z)-4-(4-methylanilino)-2-oxo-4-phenylbut-3-enoate?
The InChIKey is UWEKUCDZSKHIFZ-AQTBWJFISA-N. The full InChI is InChI=1S/C20H21NO3/c1-14(2)24-20(23)19(22)13-18(16-7-5-4-6-8-16)21-17-11-9-15(3)10-12-17/h4-14,21H,1-3H3/b18-13-.
What are the key properties of propan-2-yl (Z)-4-(4-methylanilino)-2-oxo-4-phenylbut-3-enoate?
propan-2-yl (Z)-4-(4-methylanilino)-2-oxo-4-phenylbut-3-enoate has a molecular weight of 323.39 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-4-(4-methylanilino)-2-oxo-4-phenylbut-3-enoate is sourced from PubChem (CID 2904966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).