methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate

C23H18N2O2 — CID 102268748

IUPACmethyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C(\c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18N2O2/c1-27-23(26)21(17-24)22(18-11-5-2-6-12-18)25(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H3/b22-21+
InChIKeyYDMMBXQVTXUUHC-QURGRASLSA-N
MW354.41 g/mol
LogP4.93
Rot. Bonds5

About methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate

methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate (PubChem CID 102268748) has the molecular formula C23H18N2O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate
PubChem CID102268748
Molecular FormulaC23H18N2O2
Molecular Weight354.41 g/mol
Exact Mass354.14
IUPAC Namemethyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C(\c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18N2O2/c1-27-23(26)21(17-24)22(18-11-5-2-6-12-18)25(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H3/b22-21+
InChIKeyYDMMBXQVTXUUHC-QURGRASLSA-N
XLogP4.93
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2,5,5-tricyano-3-[4-(dimethylamino)phenyl]-4-phenylpenta-2,4-dienoate
CID 102408903
methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate
CID 5177083
methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate
CID 10039407
methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
CID 154121763
sodium benzenecarbonothioyl-[(Z)-2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl]azanide
CID 10315457
methyl (E)-4-acetyloxy-2-cyano-3-hydroxy-4-phenylbut-2-enoate
CID 54718909
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
methyl (Z)-3-(3-chlorophenyl)-2-cyano-3-methoxyprop-2-enoate
CID 12935021
methyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate
CID 10333674
methyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate
CID 3005089
methyl 3-cyanoimino-2-diazo-3-(N-phenylanilino)propanoate
CID 137288120
(4-methoxyphenyl)-phenylmethanone;methyl 2-cyanoacetate;methyl (E)-2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 161071056

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate (CID 102268748) is methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate is COC(=O)/C(C#N)=C(\c1ccccc1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate?
The InChIKey is YDMMBXQVTXUUHC-QURGRASLSA-N. The full InChI is InChI=1S/C23H18N2O2/c1-27-23(26)21(17-24)22(18-11-5-2-6-12-18)25(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H3/b22-21+.
What are the key properties of methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate?
methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate has a molecular weight of 354.41 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate is sourced from PubChem (CID 102268748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).