ethyl 2-[[4-(2-cyanophenyl)-2-(trifluoromethyl)phenyl]methyl]-3-oxohexanoate

C23H22F3NO3 — CID 67008441

IUPACethyl 2-[[4-(2-cyanophenyl)-2-(trifluoromethyl)phenyl]methyl]-3-oxohexanoate
SMILESCCCC(=O)C(Cc1ccc(-c2ccccc2C#N)cc1C(F)(F)F)C(=O)OCC
InChIInChI=1S/C23H22F3NO3/c1-3-7-21(28)19(22(29)30-4-2)12-16-11-10-15(13-20(16)23(24,25)26)18-9-6-5-8-17(18)14-27/h5-6,8-11,13,19H,3-4,7,12H2,1-2H3
InChIKeyCXVIEZKIXIDUAD-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.34
Rot. Bonds8

About ethyl 2-[[4-(2-cyanophenyl)-2-(trifluoromethyl)phenyl]methyl]-3-oxohexanoate

ethyl 2-[[4-(2-cyanophenyl)-2-(trifluoromethyl)phenyl]methyl]-3-oxohexanoate (PubChem CID 67008441) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is ethyl 2-[[4-(2-cyanophenyl)-2-(trifluoromethyl)phenyl]methyl]-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-cyanophenyl)-2-(trifluoromethyl)phenyl]methyl]-3-oxohexanoate
PubChem CID67008441
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Nameethyl 2-[[4-(2-cyanophenyl)-2-(trifluoromethyl)phenyl]methyl]-3-oxohexanoate
SMILESCCCC(=O)C(Cc1ccc(-c2ccccc2C#N)cc1C(F)(F)F)C(=O)OCC
InChIInChI=1S/C23H22F3NO3/c1-3-7-21(28)19(22(29)30-4-2)12-16-11-10-15(13-20(16)23(24,25)26)18-9-6-5-8-17(18)14-27/h5-6,8-11,13,19H,3-4,7,12H2,1-2H3
InChIKeyCXVIEZKIXIDUAD-UHFFFAOYSA-N
XLogP5.34
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[3-chloro-4-(2-cyanophenyl)phenyl]methyl]-3-oxohexanoate
CID 57460894
ethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate
CID 82350243
2-[4-[2-(2-methoxyacetyl)-3-oxoheptyl]phenyl]benzonitrile
CID 10384107
ethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate
CID 170885356
ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate
CID 11108581
ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134652732
ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654912
ethyl 2-cyano-5-ethyl-4-(trifluoromethyl)benzoate
CID 134643658
ethyl 2-cyano-4-ethyl-5-(trifluoromethyl)benzoate
CID 134643656
ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134632215
ethyl 2-[[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]methyl]-3-oxohexanoate
CID 18958911
ethyl 4-(2-cyanophenyl)-4,4-difluoro-3-methylbutanoate
CID 177428677

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-cyanophenyl)-2-(trifluoromethyl)phenyl]methyl]-3-oxohexanoate?
The IUPAC name of ethyl 2-[[4-(2-cyanophenyl)-2-(trifluoromethyl)phenyl]methyl]-3-oxohexanoate (CID 67008441) is ethyl 2-[[4-(2-cyanophenyl)-2-(trifluoromethyl)phenyl]methyl]-3-oxohexanoate.
What is the SMILES notation for ethyl 2-[[4-(2-cyanophenyl)-2-(trifluoromethyl)phenyl]methyl]-3-oxohexanoate?
The canonical SMILES for ethyl 2-[[4-(2-cyanophenyl)-2-(trifluoromethyl)phenyl]methyl]-3-oxohexanoate is CCCC(=O)C(Cc1ccc(-c2ccccc2C#N)cc1C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-[[4-(2-cyanophenyl)-2-(trifluoromethyl)phenyl]methyl]-3-oxohexanoate?
The InChIKey is CXVIEZKIXIDUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c1-3-7-21(28)19(22(29)30-4-2)12-16-11-10-15(13-20(16)23(24,25)26)18-9-6-5-8-17(18)14-27/h5-6,8-11,13,19H,3-4,7,12H2,1-2H3.
What are the key properties of ethyl 2-[[4-(2-cyanophenyl)-2-(trifluoromethyl)phenyl]methyl]-3-oxohexanoate?
ethyl 2-[[4-(2-cyanophenyl)-2-(trifluoromethyl)phenyl]methyl]-3-oxohexanoate has a molecular weight of 417.43 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-cyanophenyl)-2-(trifluoromethyl)phenyl]methyl]-3-oxohexanoate is sourced from PubChem (CID 67008441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).