ethyl 2-[4-(cyclopropylmethoxy)-3-methylsulfanyl-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate

C26H31F3O3S — CID 174607504

IUPACethyl 2-[4-(cyclopropylmethoxy)-3-methylsulfanyl-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)c1cc(-c2ccccc2)c(OCC2CC2)c(SC)c1C(F)(F)F
InChIInChI=1S/C26H31F3O3S/c1-5-31-25(30)21(13-16(2)3)20-14-19(18-9-7-6-8-10-18)23(32-15-17-11-12-17)24(33-4)22(20)26(27,28)29/h6-10,14,16-17,21H,5,11-13,15H2,1-4H3
InChIKeyUYXQRHNGVFSAPW-UHFFFAOYSA-N
MW480.59 g/mol
LogP7.58
Rot. Bonds10

About ethyl 2-[4-(cyclopropylmethoxy)-3-methylsulfanyl-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate

ethyl 2-[4-(cyclopropylmethoxy)-3-methylsulfanyl-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate (PubChem CID 174607504) has the molecular formula C26H31F3O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is ethyl 2-[4-(cyclopropylmethoxy)-3-methylsulfanyl-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[4-(cyclopropylmethoxy)-3-methylsulfanyl-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate
PubChem CID174607504
Molecular FormulaC26H31F3O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC Nameethyl 2-[4-(cyclopropylmethoxy)-3-methylsulfanyl-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)c1cc(-c2ccccc2)c(OCC2CC2)c(SC)c1C(F)(F)F
InChIInChI=1S/C26H31F3O3S/c1-5-31-25(30)21(13-16(2)3)20-14-19(18-9-7-6-8-10-18)23(32-15-17-11-12-17)24(33-4)22(20)26(27,28)29/h6-10,14,16-17,21H,5,11-13,15H2,1-4H3
InChIKeyUYXQRHNGVFSAPW-UHFFFAOYSA-N
XLogP7.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(cyclopropylmethoxy)-3-methylsulfanyl-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate?
The IUPAC name of ethyl 2-[4-(cyclopropylmethoxy)-3-methylsulfanyl-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate (CID 174607504) is ethyl 2-[4-(cyclopropylmethoxy)-3-methylsulfanyl-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[4-(cyclopropylmethoxy)-3-methylsulfanyl-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[4-(cyclopropylmethoxy)-3-methylsulfanyl-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate is CCOC(=O)C(CC(C)C)c1cc(-c2ccccc2)c(OCC2CC2)c(SC)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[4-(cyclopropylmethoxy)-3-methylsulfanyl-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate?
The InChIKey is UYXQRHNGVFSAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3O3S/c1-5-31-25(30)21(13-16(2)3)20-14-19(18-9-7-6-8-10-18)23(32-15-17-11-12-17)24(33-4)22(20)26(27,28)29/h6-10,14,16-17,21H,5,11-13,15H2,1-4H3.
What are the key properties of ethyl 2-[4-(cyclopropylmethoxy)-3-methylsulfanyl-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate?
ethyl 2-[4-(cyclopropylmethoxy)-3-methylsulfanyl-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate has a molecular weight of 480.59 g/mol, XLogP of 7.58, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(cyclopropylmethoxy)-3-methylsulfanyl-5-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoate is sourced from PubChem (CID 174607504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).