ethyl (Z)-4-(cyclopenten-1-yl)-2-methylidene-4-[N-methyl-2-(trifluoromethyl)anilino]but-3-enoate

C20H22F3NO2 — CID 142327179

IUPACethyl (Z)-4-(cyclopenten-1-yl)-2-methylidene-4-[N-methyl-2-(trifluoromethyl)anilino]but-3-enoate
SMILESC=C(/C=C(/C1=CCCC1)N(C)c1ccccc1C(F)(F)F)C(=O)OCC
InChIInChI=1S/C20H22F3NO2/c1-4-26-19(25)14(2)13-18(15-9-5-6-10-15)24(3)17-12-8-7-11-16(17)20(21,22)23/h7-9,11-13H,2,4-6,10H2,1,3H3/b18-13-
InChIKeyXWDKFBGBMDQZKV-AQTBWJFISA-N
MW365.40 g/mol
LogP5.26
Rot. Bonds6

About ethyl (Z)-4-(cyclopenten-1-yl)-2-methylidene-4-[N-methyl-2-(trifluoromethyl)anilino]but-3-enoate

ethyl (Z)-4-(cyclopenten-1-yl)-2-methylidene-4-[N-methyl-2-(trifluoromethyl)anilino]but-3-enoate (PubChem CID 142327179) has the molecular formula C20H22F3NO2 and a molecular weight of 365.40 g/mol. Its IUPAC name is ethyl (Z)-4-(cyclopenten-1-yl)-2-methylidene-4-[N-methyl-2-(trifluoromethyl)anilino]but-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-(cyclopenten-1-yl)-2-methylidene-4-[N-methyl-2-(trifluoromethyl)anilino]but-3-enoate
PubChem CID142327179
Molecular FormulaC20H22F3NO2
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Nameethyl (Z)-4-(cyclopenten-1-yl)-2-methylidene-4-[N-methyl-2-(trifluoromethyl)anilino]but-3-enoate
SMILESC=C(/C=C(/C1=CCCC1)N(C)c1ccccc1C(F)(F)F)C(=O)OCC
InChIInChI=1S/C20H22F3NO2/c1-4-26-19(25)14(2)13-18(15-9-5-6-10-15)24(3)17-12-8-7-11-16(17)20(21,22)23/h7-9,11-13H,2,4-6,10H2,1,3H3/b18-13-
InChIKeyXWDKFBGBMDQZKV-AQTBWJFISA-N
XLogP5.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,4E)-2-cyano-4-(1-ethylquinolin-2-ylidene)but-2-enoate
CID 2323759
(3E)-3-[1-[2-(trifluoromethyl)anilino]ethylidene]oxolan-2-one
CID 16195102
Acrylic acid, 2-cyano-3-(4-diethylaminophenyl)-, ethyl ester
CID 728729
Ethyl 3-(4-(dimethylamino)phenyl)acrylate
CID 5376237
Ethyl alpha-cyano-4-(diethylamino)cinnamate
CID 43929
ethyl cyano(1-ethyl-2(1H)-quinolinylidene)acetate
CID 5310923
Diethyl 2-{[2-(trifluoromethyl)anilino]methylene}malonate
CID 3107365
Ethyl 2-cyano-3-(4-(N-(2-cyanoethyl)-N-methylamino)phenyl)propionate
CID 5714121
methyl 1-ethyl-6,7-difluoro-2H-quinoline-3-carboxylate
CID 134147936
Ethyl 3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 367199
Ethyl (2E)-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 14173852
butyl (E)-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 23631311

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-(cyclopenten-1-yl)-2-methylidene-4-[N-methyl-2-(trifluoromethyl)anilino]but-3-enoate?
The IUPAC name of ethyl (Z)-4-(cyclopenten-1-yl)-2-methylidene-4-[N-methyl-2-(trifluoromethyl)anilino]but-3-enoate (CID 142327179) is ethyl (Z)-4-(cyclopenten-1-yl)-2-methylidene-4-[N-methyl-2-(trifluoromethyl)anilino]but-3-enoate.
What is the SMILES notation for ethyl (Z)-4-(cyclopenten-1-yl)-2-methylidene-4-[N-methyl-2-(trifluoromethyl)anilino]but-3-enoate?
The canonical SMILES for ethyl (Z)-4-(cyclopenten-1-yl)-2-methylidene-4-[N-methyl-2-(trifluoromethyl)anilino]but-3-enoate is C=C(/C=C(/C1=CCCC1)N(C)c1ccccc1C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl (Z)-4-(cyclopenten-1-yl)-2-methylidene-4-[N-methyl-2-(trifluoromethyl)anilino]but-3-enoate?
The InChIKey is XWDKFBGBMDQZKV-AQTBWJFISA-N. The full InChI is InChI=1S/C20H22F3NO2/c1-4-26-19(25)14(2)13-18(15-9-5-6-10-15)24(3)17-12-8-7-11-16(17)20(21,22)23/h7-9,11-13H,2,4-6,10H2,1,3H3/b18-13-.
What are the key properties of ethyl (Z)-4-(cyclopenten-1-yl)-2-methylidene-4-[N-methyl-2-(trifluoromethyl)anilino]but-3-enoate?
ethyl (Z)-4-(cyclopenten-1-yl)-2-methylidene-4-[N-methyl-2-(trifluoromethyl)anilino]but-3-enoate has a molecular weight of 365.40 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-(cyclopenten-1-yl)-2-methylidene-4-[N-methyl-2-(trifluoromethyl)anilino]but-3-enoate is sourced from PubChem (CID 142327179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).