methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-phenylmethoxycyclohexene-1-carboxylate

C23H22ClF3O3 — CID 86653603

IUPACmethyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-phenylmethoxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(OCc2ccccc2)CC1(C)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H22ClF3O3/c1-22(16-8-11-20(24)19(12-16)23(25,26)27)13-17(9-10-18(22)21(28)29-2)30-14-15-6-4-3-5-7-15/h3-8,10-12,17H,9,13-14H2,1-2H3
InChIKeyAJJMPSZABDEOPX-UHFFFAOYSA-N
MW438.87 g/mol
LogP6.10
Rot. Bonds5

About methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-phenylmethoxycyclohexene-1-carboxylate

methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-phenylmethoxycyclohexene-1-carboxylate (PubChem CID 86653603) has the molecular formula C23H22ClF3O3 and a molecular weight of 438.87 g/mol. Its IUPAC name is methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-phenylmethoxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-phenylmethoxycyclohexene-1-carboxylate
PubChem CID86653603
Molecular FormulaC23H22ClF3O3
Molecular Weight438.87 g/mol
Exact Mass438.12
IUPAC Namemethyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-phenylmethoxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(OCc2ccccc2)CC1(C)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H22ClF3O3/c1-22(16-8-11-20(24)19(12-16)23(25,26)27)13-17(9-10-18(22)21(28)29-2)30-14-15-6-4-3-5-7-15/h3-8,10-12,17H,9,13-14H2,1-2H3
InChIKeyAJJMPSZABDEOPX-UHFFFAOYSA-N
XLogP6.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.87
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-phenylmethoxycyclohexene-1-carboxylate?
The IUPAC name of methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-phenylmethoxycyclohexene-1-carboxylate (CID 86653603) is methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-phenylmethoxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-phenylmethoxycyclohexene-1-carboxylate?
The canonical SMILES for methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-phenylmethoxycyclohexene-1-carboxylate is COC(=O)C1=CCC(OCc2ccccc2)CC1(C)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-phenylmethoxycyclohexene-1-carboxylate?
The InChIKey is AJJMPSZABDEOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3O3/c1-22(16-8-11-20(24)19(12-16)23(25,26)27)13-17(9-10-18(22)21(28)29-2)30-14-15-6-4-3-5-7-15/h3-8,10-12,17H,9,13-14H2,1-2H3.
What are the key properties of methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-phenylmethoxycyclohexene-1-carboxylate?
methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-phenylmethoxycyclohexene-1-carboxylate has a molecular weight of 438.87 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-phenylmethoxycyclohexene-1-carboxylate is sourced from PubChem (CID 86653603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).