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

C31H30F6O3 — CID 20750972

IUPAC[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl] 4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3ccc(-c4ccc(OC)c(C(F)(F)F)c4C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C31H30F6O3/c1-3-4-19-5-7-20(8-6-19)21-9-11-23(12-10-21)29(38)40-24-15-13-22(14-16-24)25-17-18-26(39-2)28(31(35,36)37)27(25)30(32,33)34/h9-20H,3-8H2,1-2H3
InChIKeyGYYCTMVUCOOESM-UHFFFAOYSA-N
MW564.57 g/mol
LogP9.69
Rot. Bonds7

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

[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl] 4-(4-propylcyclohexyl)benzoate (PubChem CID 20750972) has the molecular formula C31H30F6O3 and a molecular weight of 564.57 g/mol. Its IUPAC name is [4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl] 4-(4-propylcyclohexyl)benzoate.

Molecular Properties

Compound Name[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl] 4-(4-propylcyclohexyl)benzoate
PubChem CID20750972
Molecular FormulaC31H30F6O3
Molecular Weight564.57 g/mol
Exact Mass564.21
IUPAC Name[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl] 4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3ccc(-c4ccc(OC)c(C(F)(F)F)c4C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C31H30F6O3/c1-3-4-19-5-7-20(8-6-19)21-9-11-23(12-10-21)29(38)40-24-15-13-22(14-16-24)25-17-18-26(39-2)28(31(35,36)37)27(25)30(32,33)34/h9-20H,3-8H2,1-2H3
InChIKeyGYYCTMVUCOOESM-UHFFFAOYSA-N
XLogP9.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 59.69
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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl] 4-(4-propylcyclohexyl)benzoate?
The IUPAC name of [4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl] 4-(4-propylcyclohexyl)benzoate (CID 20750972) is [4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl] 4-(4-propylcyclohexyl)benzoate.
What is the SMILES notation for [4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl] 4-(4-propylcyclohexyl)benzoate?
The canonical SMILES for [4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl] 4-(4-propylcyclohexyl)benzoate is CCCC1CCC(c2ccc(C(=O)Oc3ccc(-c4ccc(OC)c(C(F)(F)F)c4C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of [4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl] 4-(4-propylcyclohexyl)benzoate?
The InChIKey is GYYCTMVUCOOESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F6O3/c1-3-4-19-5-7-20(8-6-19)21-9-11-23(12-10-21)29(38)40-24-15-13-22(14-16-24)25-17-18-26(39-2)28(31(35,36)37)27(25)30(32,33)34/h9-20H,3-8H2,1-2H3.
What are the key properties of [4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl] 4-(4-propylcyclohexyl)benzoate?
[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl] 4-(4-propylcyclohexyl)benzoate has a molecular weight of 564.57 g/mol, XLogP of 9.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl] 4-(4-propylcyclohexyl)benzoate is sourced from PubChem (CID 20750972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).