[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate

C31H29F3O6S — CID 122705360

IUPAC[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate
SMILESCCC1(OC(=O)COC(=O)c2ccc(OC)c(Sc3ccc(C(F)(F)F)cc3C(=O)c3ccccc3)c2)CCCC1
InChIInChI=1S/C31H29F3O6S/c1-3-30(15-7-8-16-30)40-27(35)19-39-29(37)21-11-13-24(38-2)26(17-21)41-25-14-12-22(31(32,33)34)18-23(25)28(36)20-9-5-4-6-10-20/h4-6,9-14,17-18H,3,7-8,15-16,19H2,1-2H3
InChIKeySDJPMRDQOLSEIQ-UHFFFAOYSA-N
MW586.63 g/mol
LogP7.52
Rot. Bonds10

About [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate

[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate (PubChem CID 122705360) has the molecular formula C31H29F3O6S and a molecular weight of 586.63 g/mol. Its IUPAC name is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate
PubChem CID122705360
Molecular FormulaC31H29F3O6S
Molecular Weight586.63 g/mol
Exact Mass586.16
IUPAC Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate
SMILESCCC1(OC(=O)COC(=O)c2ccc(OC)c(Sc3ccc(C(F)(F)F)cc3C(=O)c3ccccc3)c2)CCCC1
InChIInChI=1S/C31H29F3O6S/c1-3-30(15-7-8-16-30)40-27(35)19-39-29(37)21-11-13-24(38-2)26(17-21)41-25-14-12-22(31(32,33)34)18-23(25)28(36)20-9-5-4-6-10-20/h4-6,9-14,17-18H,3,7-8,15-16,19H2,1-2H3
InChIKeySDJPMRDQOLSEIQ-UHFFFAOYSA-N
XLogP7.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate?
The IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate (CID 122705360) is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate.
What is the SMILES notation for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate?
The canonical SMILES for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate is CCC1(OC(=O)COC(=O)c2ccc(OC)c(Sc3ccc(C(F)(F)F)cc3C(=O)c3ccccc3)c2)CCCC1.
What is the InChIKey of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate?
The InChIKey is SDJPMRDQOLSEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3O6S/c1-3-30(15-7-8-16-30)40-27(35)19-39-29(37)21-11-13-24(38-2)26(17-21)41-25-14-12-22(31(32,33)34)18-23(25)28(36)20-9-5-4-6-10-20/h4-6,9-14,17-18H,3,7-8,15-16,19H2,1-2H3.
What are the key properties of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate?
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate has a molecular weight of 586.63 g/mol, XLogP of 7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate is sourced from PubChem (CID 122705360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).