[2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

C21H20N2O4 — CID 8809132

IUPAC[2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCOc1ccccc1C(=O)COC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C21H20N2O4/c1-23(2)17-10-8-15(9-11-17)12-16(13-22)21(25)27-14-19(24)18-6-4-5-7-20(18)26-3/h4-12H,14H2,1-3H3/b16-12+
InChIKeyGABLBCRIAHLDFF-FOWTUZBSSA-N
MW364.40 g/mol
LogP3.09
Rot. Bonds7

About [2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

[2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 8809132) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID8809132
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCOc1ccccc1C(=O)COC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C21H20N2O4/c1-23(2)17-10-8-15(9-11-17)12-16(13-22)21(25)27-14-19(24)18-6-4-5-7-20(18)26-3/h4-12H,14H2,1-3H3/b16-12+
InChIKeyGABLBCRIAHLDFF-FOWTUZBSSA-N
XLogP3.09
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7570384
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2458433
phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809122
[2-(2-chlorophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506291
[2-(2-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880650
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7567920
[2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2531262
[2-(2-ethylanilino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990594
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2531213
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990582
[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 3954091
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809191

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 8809132) is [2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for [2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is COc1ccccc1C(=O)COC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1.
What is the InChIKey of [2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is GABLBCRIAHLDFF-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-23(2)17-10-8-15(9-11-17)12-16(13-22)21(25)27-14-19(24)18-6-4-5-7-20(18)26-3/h4-12H,14H2,1-3H3/b16-12+.
What are the key properties of [2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 364.40 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 8809132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).