methyl 4-anilino-4-cyano-2-methylidene-3,4-diphenylbutanoate

C25H22N2O2 — CID 57328451

IUPACmethyl 4-anilino-4-cyano-2-methylidene-3,4-diphenylbutanoate
SMILESC=C(C(=O)OC)C(c1ccccc1)C(C#N)(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N2O2/c1-19(24(28)29-2)23(20-12-6-3-7-13-20)25(18-26,21-14-8-4-9-15-21)27-22-16-10-5-11-17-22/h3-17,23,27H,1H2,2H3
InChIKeyQZKDEMQYBOVAEJ-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.03
Rot. Bonds7

About methyl 4-anilino-4-cyano-2-methylidene-3,4-diphenylbutanoate

methyl 4-anilino-4-cyano-2-methylidene-3,4-diphenylbutanoate (PubChem CID 57328451) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 4-anilino-4-cyano-2-methylidene-3,4-diphenylbutanoate.

Molecular Properties

Compound Namemethyl 4-anilino-4-cyano-2-methylidene-3,4-diphenylbutanoate
PubChem CID57328451
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Namemethyl 4-anilino-4-cyano-2-methylidene-3,4-diphenylbutanoate
SMILESC=C(C(=O)OC)C(c1ccccc1)C(C#N)(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N2O2/c1-19(24(28)29-2)23(20-12-6-3-7-13-20)25(18-26,21-14-8-4-9-15-21)27-22-16-10-5-11-17-22/h3-17,23,27H,1H2,2H3
InChIKeyQZKDEMQYBOVAEJ-UHFFFAOYSA-N
XLogP5.03
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.03
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-3,4-diphenylbutanoate?
The IUPAC name of methyl 4-anilino-4-cyano-2-methylidene-3,4-diphenylbutanoate (CID 57328451) is methyl 4-anilino-4-cyano-2-methylidene-3,4-diphenylbutanoate.
What is the SMILES notation for methyl 4-anilino-4-cyano-2-methylidene-3,4-diphenylbutanoate?
The canonical SMILES for methyl 4-anilino-4-cyano-2-methylidene-3,4-diphenylbutanoate is C=C(C(=O)OC)C(c1ccccc1)C(C#N)(Nc1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-anilino-4-cyano-2-methylidene-3,4-diphenylbutanoate?
The InChIKey is QZKDEMQYBOVAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-19(24(28)29-2)23(20-12-6-3-7-13-20)25(18-26,21-14-8-4-9-15-21)27-22-16-10-5-11-17-22/h3-17,23,27H,1H2,2H3.
What are the key properties of methyl 4-anilino-4-cyano-2-methylidene-3,4-diphenylbutanoate?
methyl 4-anilino-4-cyano-2-methylidene-3,4-diphenylbutanoate has a molecular weight of 382.46 g/mol, XLogP of 5.03, 7 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-3,4-diphenylbutanoate is sourced from PubChem (CID 57328451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).