methyl 4-(4-chloroanilino)-4-cyano-2-methylidene-4-phenylbutanoate

C19H17ClN2O2 — CID 57328370

IUPACmethyl 4-(4-chloroanilino)-4-cyano-2-methylidene-4-phenylbutanoate
SMILESC=C(CC(C#N)(Nc1ccc(Cl)cc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C19H17ClN2O2/c1-14(18(23)24-2)12-19(13-21,15-6-4-3-5-7-15)22-17-10-8-16(20)9-11-17/h3-11,22H,1,12H2,2H3
InChIKeyMNILGDRFKOOYIS-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.29
Rot. Bonds6

About methyl 4-(4-chloroanilino)-4-cyano-2-methylidene-4-phenylbutanoate

methyl 4-(4-chloroanilino)-4-cyano-2-methylidene-4-phenylbutanoate (PubChem CID 57328370) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is methyl 4-(4-chloroanilino)-4-cyano-2-methylidene-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4-(4-chloroanilino)-4-cyano-2-methylidene-4-phenylbutanoate
PubChem CID57328370
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC Namemethyl 4-(4-chloroanilino)-4-cyano-2-methylidene-4-phenylbutanoate
SMILESC=C(CC(C#N)(Nc1ccc(Cl)cc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C19H17ClN2O2/c1-14(18(23)24-2)12-19(13-21,15-6-4-3-5-7-15)22-17-10-8-16(20)9-11-17/h3-11,22H,1,12H2,2H3
InChIKeyMNILGDRFKOOYIS-UHFFFAOYSA-N
XLogP4.29
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.29
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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Related Compounds

Ethyl 3-anilino-3-(2-chlorophenyl)-3-cyanopropanoate
CID 49850958
Methyl 2-[(4-chloroanilino)-phenylmethyl]prop-2-enoate
CID 10913662
Methyl 2-(4-chloroanilino)-4-methyl-6-phenyl-1,3-cyclohexadiene-1-carboxylate
CID 51138473
Methyl 4-anilino-4-cyano-2-methylidene-4-phenylbutanoate
CID 57328369
Methyl 4-anilino-4-cyano-2-methylidene-3,4-diphenylbutanoate
CID 57328451
Ethyl 3-(anilino-cyano-phenylmethyl)but-3-enoate
CID 134836436
methyl 2-[(R)-(4-chloroanilino)-phenylmethyl]prop-2-enoate
CID 138968927
ethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]prop-2-enoate
CID 154715510
(1-Cyano-4-methoxy-4-oxo-1-phenylbutyl)-phenylazanide
CID 162403039
Methyl 4-anilino-4-cyano-4-phenylbutanoate
CID 162403040
Ethyl 3-(4-chloroanilino)-3-cyano-3-phenylpropanoate
CID 166440169
3-[4-(4-Chloroanilino)phenyl]-2,3-dicyanopropanoic acid
CID 18950200

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloroanilino)-4-cyano-2-methylidene-4-phenylbutanoate?
The IUPAC name of methyl 4-(4-chloroanilino)-4-cyano-2-methylidene-4-phenylbutanoate (CID 57328370) is methyl 4-(4-chloroanilino)-4-cyano-2-methylidene-4-phenylbutanoate.
What is the SMILES notation for methyl 4-(4-chloroanilino)-4-cyano-2-methylidene-4-phenylbutanoate?
The canonical SMILES for methyl 4-(4-chloroanilino)-4-cyano-2-methylidene-4-phenylbutanoate is C=C(CC(C#N)(Nc1ccc(Cl)cc1)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 4-(4-chloroanilino)-4-cyano-2-methylidene-4-phenylbutanoate?
The InChIKey is MNILGDRFKOOYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-14(18(23)24-2)12-19(13-21,15-6-4-3-5-7-15)22-17-10-8-16(20)9-11-17/h3-11,22H,1,12H2,2H3.
What are the key properties of methyl 4-(4-chloroanilino)-4-cyano-2-methylidene-4-phenylbutanoate?
methyl 4-(4-chloroanilino)-4-cyano-2-methylidene-4-phenylbutanoate has a molecular weight of 340.81 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloroanilino)-4-cyano-2-methylidene-4-phenylbutanoate is sourced from PubChem (CID 57328370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).