methyl 4-anilino-4-cyano-2-methylidene-4-phenylbutanoate

C19H18N2O2 — CID 57328369

IUPACmethyl 4-anilino-4-cyano-2-methylidene-4-phenylbutanoate
SMILESC=C(CC(C#N)(Nc1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C19H18N2O2/c1-15(18(22)23-2)13-19(14-20,16-9-5-3-6-10-16)21-17-11-7-4-8-12-17/h3-12,21H,1,13H2,2H3
InChIKeyOEHXUIGUJSCFSW-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.64
Rot. Bonds6

About methyl 4-anilino-4-cyano-2-methylidene-4-phenylbutanoate

methyl 4-anilino-4-cyano-2-methylidene-4-phenylbutanoate (PubChem CID 57328369) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is methyl 4-anilino-4-cyano-2-methylidene-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4-anilino-4-cyano-2-methylidene-4-phenylbutanoate
PubChem CID57328369
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Namemethyl 4-anilino-4-cyano-2-methylidene-4-phenylbutanoate
SMILESC=C(CC(C#N)(Nc1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C19H18N2O2/c1-15(18(22)23-2)13-19(14-20,16-9-5-3-6-10-16)21-17-11-7-4-8-12-17/h3-12,21H,1,13H2,2H3
InChIKeyOEHXUIGUJSCFSW-UHFFFAOYSA-N
XLogP3.64
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 4-anilino-4-cyano-2-methylidene-4-phenylbutanoate?
The IUPAC name of methyl 4-anilino-4-cyano-2-methylidene-4-phenylbutanoate (CID 57328369) is methyl 4-anilino-4-cyano-2-methylidene-4-phenylbutanoate.
What is the SMILES notation for methyl 4-anilino-4-cyano-2-methylidene-4-phenylbutanoate?
The canonical SMILES for methyl 4-anilino-4-cyano-2-methylidene-4-phenylbutanoate is C=C(CC(C#N)(Nc1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 4-anilino-4-cyano-2-methylidene-4-phenylbutanoate?
The InChIKey is OEHXUIGUJSCFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-15(18(22)23-2)13-19(14-20,16-9-5-3-6-10-16)21-17-11-7-4-8-12-17/h3-12,21H,1,13H2,2H3.
What are the key properties of methyl 4-anilino-4-cyano-2-methylidene-4-phenylbutanoate?
methyl 4-anilino-4-cyano-2-methylidene-4-phenylbutanoate has a molecular weight of 306.37 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-anilino-4-cyano-2-methylidene-4-phenylbutanoate is sourced from PubChem (CID 57328369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).