phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate

C24H27F3O3 — CID 177111177

IUPACphenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
SMILESCC(C)(C)C1(Oc2cc(C(=O)Oc3ccccc3)ccc2C(F)(F)F)CCCCC1
InChIInChI=1S/C24H27F3O3/c1-22(2,3)23(14-8-5-9-15-23)30-20-16-17(12-13-19(20)24(25,26)27)21(28)29-18-10-6-4-7-11-18/h4,6-7,10-13,16H,5,8-9,14-15H2,1-3H3
InChIKeyKFNHCPNDIGGAJU-UHFFFAOYSA-N
MW420.47 g/mol
LogP7.05
Rot. Bonds4

About phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate

phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate (PubChem CID 177111177) has the molecular formula C24H27F3O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namephenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
PubChem CID177111177
Molecular FormulaC24H27F3O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Namephenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
SMILESCC(C)(C)C1(Oc2cc(C(=O)Oc3ccccc3)ccc2C(F)(F)F)CCCCC1
InChIInChI=1S/C24H27F3O3/c1-22(2,3)23(14-8-5-9-15-23)30-20-16-17(12-13-19(20)24(25,26)27)21(28)29-18-10-6-4-7-11-18/h4,6-7,10-13,16H,5,8-9,14-15H2,1-3H3
InChIKeyKFNHCPNDIGGAJU-UHFFFAOYSA-N
XLogP7.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tecarfarin
CID 54718618
3-Acetylphenyl benzoate
CID 266111
Benzoic acid, 4-propyl-, 4-pentylphenyl ester
CID 170879
Benzoic acid, 3-phenoxy-, 2-(4-ethoxyphenyl)-2-methylpropyl ester
CID 189485
3-[4-(2-Methylbutan-2-yl)phenoxy]benzoic acid
CID 222268
4-[2-(4,4-Dimethyl-chroman-6-yl)-propenyl]-benzoic acid methyl ester
CID 13833722
4-(4-trans-Propylcyclohexyl)-benzoesaure-(4-pentylphenyl)est er
CID 3315466
[1,1'-Biphenyl]-4-carboxylic acid, 4'-(2-methylbutyl)-, 4-(2-methylbutyl)phenyl ester
CID 112159
[1,1'-Biphenyl]-4-carboxylic acid, 4'-octyl-, 4-(2-methylbutyl)phenyl ester
CID 112191
4-Pentylphenyl 4-pentylbenzoate
CID 3018495
Methylbutylphenyl heptylbiphenylcarboxylate, (2S)-
CID 21118875
[1,1'-Biphenyl]-4-carboxylic acid, 4'-octyl-, 4-[(2S)-2-methylbutyl]phenyl ester
CID 21118879

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate?
The IUPAC name of phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate (CID 177111177) is phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate.
What is the SMILES notation for phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate?
The canonical SMILES for phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate is CC(C)(C)C1(Oc2cc(C(=O)Oc3ccccc3)ccc2C(F)(F)F)CCCCC1.
What is the InChIKey of phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate?
The InChIKey is KFNHCPNDIGGAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O3/c1-22(2,3)23(14-8-5-9-15-23)30-20-16-17(12-13-19(20)24(25,26)27)21(28)29-18-10-6-4-7-11-18/h4,6-7,10-13,16H,5,8-9,14-15H2,1-3H3.
What are the key properties of phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate?
phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate has a molecular weight of 420.47 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 177111177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).