ethyl 3-[4-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]sulfanyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate

C25H27F3O3S — CID 70895501

IUPACethyl 3-[4-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]sulfanyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate
SMILESCCOC(=O)CCC1CC=C(Sc2cccc(OCC3=CCCC=C3)c2)C=C1C(F)(F)F
InChIInChI=1S/C25H27F3O3S/c1-2-30-24(29)14-12-19-11-13-22(16-23(19)25(26,27)28)32-21-10-6-9-20(15-21)31-17-18-7-4-3-5-8-18/h4,6-10,13,15-16,19H,2-3,5,11-12,14,17H2,1H3
InChIKeyGJQCCPWQHWAAEK-UHFFFAOYSA-N
MW464.55 g/mol
LogP7.17
Rot. Bonds9

About ethyl 3-[4-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]sulfanyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate

ethyl 3-[4-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]sulfanyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate (PubChem CID 70895501) has the molecular formula C25H27F3O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is ethyl 3-[4-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]sulfanyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]sulfanyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate
PubChem CID70895501
Molecular FormulaC25H27F3O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Nameethyl 3-[4-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]sulfanyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate
SMILESCCOC(=O)CCC1CC=C(Sc2cccc(OCC3=CCCC=C3)c2)C=C1C(F)(F)F
InChIInChI=1S/C25H27F3O3S/c1-2-30-24(29)14-12-19-11-13-22(16-23(19)25(26,27)28)32-21-10-6-9-20(15-21)31-17-18-7-4-3-5-8-18/h4,6-10,13,15-16,19H,2-3,5,11-12,14,17H2,1H3
InChIKeyGJQCCPWQHWAAEK-UHFFFAOYSA-N
XLogP7.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]sulfanyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]sulfanyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate (CID 70895501) is ethyl 3-[4-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]sulfanyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]sulfanyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]sulfanyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate is CCOC(=O)CCC1CC=C(Sc2cccc(OCC3=CCCC=C3)c2)C=C1C(F)(F)F.
What is the InChIKey of ethyl 3-[4-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]sulfanyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate?
The InChIKey is GJQCCPWQHWAAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3O3S/c1-2-30-24(29)14-12-19-11-13-22(16-23(19)25(26,27)28)32-21-10-6-9-20(15-21)31-17-18-7-4-3-5-8-18/h4,6-10,13,15-16,19H,2-3,5,11-12,14,17H2,1H3.
What are the key properties of ethyl 3-[4-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]sulfanyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate?
ethyl 3-[4-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]sulfanyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate has a molecular weight of 464.55 g/mol, XLogP of 7.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]sulfanyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate is sourced from PubChem (CID 70895501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).