[4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate

C31H36F6O3 — CID 20750984

IUPAC[4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
SMILESCCCC1CCC(C2CCC(c3ccc(C(=O)Oc4ccc(OC)c(C(F)(F)F)c4C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C31H36F6O3/c1-3-4-19-5-7-20(8-6-19)21-9-11-22(12-10-21)23-13-15-24(16-14-23)29(38)40-26-18-17-25(39-2)27(30(32,33)34)28(26)31(35,36)37/h13-22H,3-12H2,1-2H3
InChIKeyHYNVYPCYXNIREW-UHFFFAOYSA-N
MW570.61 g/mol
LogP9.83
Rot. Bonds7

About [4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate

[4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate (PubChem CID 20750984) has the molecular formula C31H36F6O3 and a molecular weight of 570.61 g/mol. Its IUPAC name is [4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name[4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
PubChem CID20750984
Molecular FormulaC31H36F6O3
Molecular Weight570.61 g/mol
Exact Mass570.26
IUPAC Name[4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
SMILESCCCC1CCC(C2CCC(c3ccc(C(=O)Oc4ccc(OC)c(C(F)(F)F)c4C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C31H36F6O3/c1-3-4-19-5-7-20(8-6-19)21-9-11-22(12-10-21)23-13-15-24(16-14-23)29(38)40-26-18-17-25(39-2)27(30(32,33)34)28(26)31(35,36)37/h13-22H,3-12H2,1-2H3
InChIKeyHYNVYPCYXNIREW-UHFFFAOYSA-N
XLogP9.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 59.83
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

1-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene
CID 20750897
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
(2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate
CID 23190581
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
(2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 54145493
[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 90180118
2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]acetic acid
CID 19026680
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexen-1-yl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene
CID 20750892
(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)benzoate
CID 19765607
[3,5-difluoro-4-(trifluoromethyl)phenyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 54352039
(3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 70522820

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
The IUPAC name of [4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate (CID 20750984) is [4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate.
What is the SMILES notation for [4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
The canonical SMILES for [4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate is CCCC1CCC(C2CCC(c3ccc(C(=O)Oc4ccc(OC)c(C(F)(F)F)c4C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of [4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
The InChIKey is HYNVYPCYXNIREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F6O3/c1-3-4-19-5-7-20(8-6-19)21-9-11-22(12-10-21)23-13-15-24(16-14-23)29(38)40-26-18-17-25(39-2)27(30(32,33)34)28(26)31(35,36)37/h13-22H,3-12H2,1-2H3.
What are the key properties of [4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
[4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate has a molecular weight of 570.61 g/mol, XLogP of 9.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate is sourced from PubChem (CID 20750984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).