[(2S)-2-(4-methylphenyl)hept-6-enyl] 3-[4-(trifluoromethyl)phenyl]propanoate

C24H27F3O2 — CID 11668558

IUPAC[(2S)-2-(4-methylphenyl)hept-6-enyl] 3-[4-(trifluoromethyl)phenyl]propanoate
SMILESC=CCCC[C@H](COC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccc(C)cc1
InChIInChI=1S/C24H27F3O2/c1-3-4-5-6-21(20-12-7-18(2)8-13-20)17-29-23(28)16-11-19-9-14-22(15-10-19)24(25,26)27/h3,7-10,12-15,21H,1,4-6,11,16-17H2,2H3/t21-/m1/s1
InChIKeyOPVCWGPDHWBDOT-OAQYLSRUSA-N
MW404.47 g/mol
LogP6.63
Rot. Bonds10

About [(2S)-2-(4-methylphenyl)hept-6-enyl] 3-[4-(trifluoromethyl)phenyl]propanoate

[(2S)-2-(4-methylphenyl)hept-6-enyl] 3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 11668558) has the molecular formula C24H27F3O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is [(2S)-2-(4-methylphenyl)hept-6-enyl] 3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Name[(2S)-2-(4-methylphenyl)hept-6-enyl] 3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID11668558
Molecular FormulaC24H27F3O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name[(2S)-2-(4-methylphenyl)hept-6-enyl] 3-[4-(trifluoromethyl)phenyl]propanoate
SMILESC=CCCC[C@H](COC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccc(C)cc1
InChIInChI=1S/C24H27F3O2/c1-3-4-5-6-21(20-12-7-18(2)8-13-20)17-29-23(28)16-11-19-9-14-22(15-10-19)24(25,26)27/h3,7-10,12-15,21H,1,4-6,11,16-17H2,2H3/t21-/m1/s1
InChIKeyOPVCWGPDHWBDOT-OAQYLSRUSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-(4-nitrophenyl)propyl] 3-[4-(trifluoromethyl)phenyl]propanoate
CID 102381322
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
[(2R)-2-phenylpropyl] 3-(4-methylphenyl)propanoate
CID 100981005
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
1-oct-7-en-2-yl-4-(trifluoromethyl)benzene
CID 134981740
methyl 4-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]butanoate
CID 176574026
prop-2-enyl N-[(2R)-3-amino-2-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 25270031
(2R)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide
CID 157198688
[4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55443512
fluoromethane;2-methylpropyl acetate;2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2-methylpropyl 3-[4-(trifluoromethyl)phenyl]propanoate;trifluoromethylbenzene
CID 162166735
ethyl 3-[3-(1-bromopent-4-enyl)phenyl]propanoate
CID 171078750
methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 91113479

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-methylphenyl)hept-6-enyl] 3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of [(2S)-2-(4-methylphenyl)hept-6-enyl] 3-[4-(trifluoromethyl)phenyl]propanoate (CID 11668558) is [(2S)-2-(4-methylphenyl)hept-6-enyl] 3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for [(2S)-2-(4-methylphenyl)hept-6-enyl] 3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for [(2S)-2-(4-methylphenyl)hept-6-enyl] 3-[4-(trifluoromethyl)phenyl]propanoate is C=CCCC[C@H](COC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccc(C)cc1.
What is the InChIKey of [(2S)-2-(4-methylphenyl)hept-6-enyl] 3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is OPVCWGPDHWBDOT-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27F3O2/c1-3-4-5-6-21(20-12-7-18(2)8-13-20)17-29-23(28)16-11-19-9-14-22(15-10-19)24(25,26)27/h3,7-10,12-15,21H,1,4-6,11,16-17H2,2H3/t21-/m1/s1.
What are the key properties of [(2S)-2-(4-methylphenyl)hept-6-enyl] 3-[4-(trifluoromethyl)phenyl]propanoate?
[(2S)-2-(4-methylphenyl)hept-6-enyl] 3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 404.47 g/mol, XLogP of 6.63, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-methylphenyl)hept-6-enyl] 3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 11668558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).