ethyl (2E)-2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoate

C22H22F3NO3 — CID 127040586

IUPACethyl (2E)-2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoate
SMILESCCOC(=O)/C(=C/c1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)CC
InChIInChI=1S/C22H22F3NO3/c1-3-16(21(28)29-4-2)12-15-8-7-10-17(13-15)20(27)26-14-18-9-5-6-11-19(18)22(23,24)25/h5-13H,3-4,14H2,1-2H3,(H,26,27)/b16-12+
InChIKeyNOZHROBWYGBJMB-FOWTUZBSSA-N
MW405.42 g/mol
LogP4.99
Rot. Bonds7

About ethyl (2E)-2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoate

ethyl (2E)-2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoate (PubChem CID 127040586) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is ethyl (2E)-2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoate
PubChem CID127040586
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Nameethyl (2E)-2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoate
SMILESCCOC(=O)/C(=C/c1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)CC
InChIInChI=1S/C22H22F3NO3/c1-3-16(21(28)29-4-2)12-15-8-7-10-17(13-15)20(27)26-14-18-9-5-6-11-19(18)22(23,24)25/h5-13H,3-4,14H2,1-2H3,(H,26,27)/b16-12+
InChIKeyNOZHROBWYGBJMB-FOWTUZBSSA-N
XLogP4.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(3-methylbut-2-enyl)-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 135304497
Ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127041516
(E)-3-[3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 135304513
(E)-3-[3-(3-methylbut-2-enyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 142412627
Ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate
CID 127040017
ethyl (2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoate
CID 127040582
Ethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127040583
(2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid
CID 127040585
Ethyl 2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127041522
2-{[3-({[2-(Trifluoromethyl)phenyl]methyl}carbamoyl)phenyl]methyl}butanoic acid
CID 127041523
(2E)-2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid
CID 127041524
Ethyl 3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate
CID 127041525

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoate?
The IUPAC name of ethyl (2E)-2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoate (CID 127040586) is ethyl (2E)-2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoate.
What is the SMILES notation for ethyl (2E)-2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoate?
The canonical SMILES for ethyl (2E)-2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoate is CCOC(=O)/C(=C/c1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)CC.
What is the InChIKey of ethyl (2E)-2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoate?
The InChIKey is NOZHROBWYGBJMB-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-3-16(21(28)29-4-2)12-15-8-7-10-17(13-15)20(27)26-14-18-9-5-6-11-19(18)22(23,24)25/h5-13H,3-4,14H2,1-2H3,(H,26,27)/b16-12+.
What are the key properties of ethyl (2E)-2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoate?
ethyl (2E)-2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoate has a molecular weight of 405.42 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoate is sourced from PubChem (CID 127040586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).