[2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] 3-methylbutanoate

C32H39F3O4S — CID 146221059

IUPAC[2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] 3-methylbutanoate
SMILESCCCCCc1ccc(-c2cc3ccc(OCCC(C)(C)COC(=O)CC(C)C)cc3sc2=O)c(C(F)(F)F)c1
InChIInChI=1S/C32H39F3O4S/c1-6-7-8-9-22-10-13-25(27(17-22)32(33,34)35)26-18-23-11-12-24(19-28(23)40-30(26)37)38-15-14-31(4,5)20-39-29(36)16-21(2)3/h10-13,17-19,21H,6-9,14-16,20H2,1-5H3
InChIKeyFZNCESQKUHXRPR-UHFFFAOYSA-N
MW576.72 g/mol
LogP9.06
Rot. Bonds13

About [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] 3-methylbutanoate

[2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] 3-methylbutanoate (PubChem CID 146221059) has the molecular formula C32H39F3O4S and a molecular weight of 576.72 g/mol. Its IUPAC name is [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] 3-methylbutanoate.

Molecular Properties

Compound Name[2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] 3-methylbutanoate
PubChem CID146221059
Molecular FormulaC32H39F3O4S
Molecular Weight576.72 g/mol
Exact Mass576.25
IUPAC Name[2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] 3-methylbutanoate
SMILESCCCCCc1ccc(-c2cc3ccc(OCCC(C)(C)COC(=O)CC(C)C)cc3sc2=O)c(C(F)(F)F)c1
InChIInChI=1S/C32H39F3O4S/c1-6-7-8-9-22-10-13-25(27(17-22)32(33,34)35)26-18-23-11-12-24(19-28(23)40-30(26)37)38-15-14-31(4,5)20-39-29(36)16-21(2)3/h10-13,17-19,21H,6-9,14-16,20H2,1-5H3
InChIKeyFZNCESQKUHXRPR-UHFFFAOYSA-N
XLogP9.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] 3-methylbutanoate?
The IUPAC name of [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] 3-methylbutanoate (CID 146221059) is [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] 3-methylbutanoate.
What is the SMILES notation for [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] 3-methylbutanoate?
The canonical SMILES for [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] 3-methylbutanoate is CCCCCc1ccc(-c2cc3ccc(OCCC(C)(C)COC(=O)CC(C)C)cc3sc2=O)c(C(F)(F)F)c1.
What is the InChIKey of [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] 3-methylbutanoate?
The InChIKey is FZNCESQKUHXRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3O4S/c1-6-7-8-9-22-10-13-25(27(17-22)32(33,34)35)26-18-23-11-12-24(19-28(23)40-30(26)37)38-15-14-31(4,5)20-39-29(36)16-21(2)3/h10-13,17-19,21H,6-9,14-16,20H2,1-5H3.
What are the key properties of [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] 3-methylbutanoate?
[2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] 3-methylbutanoate has a molecular weight of 576.72 g/mol, XLogP of 9.06, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]thiochromen-7-yl]oxybutyl] 3-methylbutanoate is sourced from PubChem (CID 146221059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).