methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate

C19H18N2O3 — CID 17138355

IUPACmethyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/Nc1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C19H18N2O3/c1-23-19(22)16(13-20)14-21-17-7-9-18(10-8-17)24-12-11-15-5-3-2-4-6-15/h2-10,14,21H,11-12H2,1H3/b16-14+
InChIKeyTYRSEVURBWINJD-JQIJEIRASA-N
MW322.36 g/mol
LogP3.30
Rot. Bonds7

About methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate

methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate (PubChem CID 17138355) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate
PubChem CID17138355
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Namemethyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/Nc1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C19H18N2O3/c1-23-19(22)16(13-20)14-21-17-7-9-18(10-8-17)24-12-11-15-5-3-2-4-6-15/h2-10,14,21H,11-12H2,1H3/b16-14+
InChIKeyTYRSEVURBWINJD-JQIJEIRASA-N
XLogP3.30
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate
CID 17138343
methyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate
CID 28640024
methyl (Z)-2-cyano-3-[4-(2-cyclohexylethoxy)anilino]prop-2-enoate
CID 19629064
methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate
CID 17138360
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate
CID 140877905
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 19629055
methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate
CID 17234428
(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate (CID 17138355) is methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate is COC(=O)/C(C#N)=C/Nc1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate?
The InChIKey is TYRSEVURBWINJD-JQIJEIRASA-N. The full InChI is InChI=1S/C19H18N2O3/c1-23-19(22)16(13-20)14-21-17-7-9-18(10-8-17)24-12-11-15-5-3-2-4-6-15/h2-10,14,21H,11-12H2,1H3/b16-14+.
What are the key properties of methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate?
methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate has a molecular weight of 322.36 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate is sourced from PubChem (CID 17138355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).