(E)-2-(cyclohexylmethyl)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C24H25F3O2 — CID 118736233

IUPAC(E)-2-(cyclohexylmethyl)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)CC2CCCCC2)cc1
InChIInChI=1S/C24H25F3O2/c1-29-22-13-9-19(10-14-22)23(28)20(15-17-5-3-2-4-6-17)16-18-7-11-21(12-8-18)24(25,26)27/h7-14,16-17H,2-6,15H2,1H3/b20-16+
InChIKeySJBHVKJYNTVMTI-CAPFRKAQSA-N
MW402.46 g/mol
LogP6.95
Rot. Bonds6

About (E)-2-(cyclohexylmethyl)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-2-(cyclohexylmethyl)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 118736233) has the molecular formula C24H25F3O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is (E)-2-(cyclohexylmethyl)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(cyclohexylmethyl)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID118736233
Molecular FormulaC24H25F3O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name(E)-2-(cyclohexylmethyl)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)CC2CCCCC2)cc1
InChIInChI=1S/C24H25F3O2/c1-29-22-13-9-19(10-14-22)23(28)20(15-17-5-3-2-4-6-17)16-18-7-11-21(12-8-18)24(25,26)27/h7-14,16-17H,2-6,15H2,1H3/b20-16+
InChIKeySJBHVKJYNTVMTI-CAPFRKAQSA-N
XLogP6.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4,4'-Dimethoxybenzil
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4-Methoxychalcone
CID 641819
1,2-Ethanedione, 1,2-bis(3-methoxyphenyl)-
CID 123493
Methoxyphenone
CID 38839
4-Methoxybenzophenone
CID 69146
4,4'-Dimethoxychalcone
CID 5377817
4-Propanoylanisole
CID 67144
1,3-Bis(4-methoxyphenyl)-1,3-propanedione
CID 87596

Frequently Asked Questions

What is the IUPAC name of (E)-2-(cyclohexylmethyl)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-2-(cyclohexylmethyl)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 118736233) is (E)-2-(cyclohexylmethyl)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-2-(cyclohexylmethyl)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-2-(cyclohexylmethyl)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is COc1ccc(C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)CC2CCCCC2)cc1.
What is the InChIKey of (E)-2-(cyclohexylmethyl)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is SJBHVKJYNTVMTI-CAPFRKAQSA-N. The full InChI is InChI=1S/C24H25F3O2/c1-29-22-13-9-19(10-14-22)23(28)20(15-17-5-3-2-4-6-17)16-18-7-11-21(12-8-18)24(25,26)27/h7-14,16-17H,2-6,15H2,1H3/b20-16+.
What are the key properties of (E)-2-(cyclohexylmethyl)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-2-(cyclohexylmethyl)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 402.46 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(cyclohexylmethyl)-1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118736233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).