4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]methyl]benzoic acid

C31H33F3O3S — CID 11562931

IUPAC4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]methyl]benzoic acid
SMILESCc1cc2c(cc1C(OCc1ccc(SC(F)(F)F)cc1)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C31H33F3O3S/c1-19-16-25-26(30(4,5)15-14-29(25,2)3)17-24(19)27(21-8-10-22(11-9-21)28(35)36)37-18-20-6-12-23(13-7-20)38-31(32,33)34/h6-13,16-17,27H,14-15,18H2,1-5H3,(H,35,36)
InChIKeyKSBADTDMSYIHGK-UHFFFAOYSA-N
MW542.66 g/mol
LogP8.96
Rot. Bonds7

About 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]methyl]benzoic acid

4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]methyl]benzoic acid (PubChem CID 11562931) has the molecular formula C31H33F3O3S and a molecular weight of 542.66 g/mol. Its IUPAC name is 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]methyl]benzoic acid
PubChem CID11562931
Molecular FormulaC31H33F3O3S
Molecular Weight542.66 g/mol
Exact Mass542.21
IUPAC Name4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]methyl]benzoic acid
SMILESCc1cc2c(cc1C(OCc1ccc(SC(F)(F)F)cc1)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C31H33F3O3S/c1-19-16-25-26(30(4,5)15-14-29(25,2)3)17-24(19)27(21-8-10-22(11-9-21)28(35)36)37-18-20-6-12-23(13-7-20)38-31(32,33)34/h6-13,16-17,27H,14-15,18H2,1-5H3,(H,35,36)
InChIKeyKSBADTDMSYIHGK-UHFFFAOYSA-N
XLogP8.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]methyl]benzoic acid?
The IUPAC name of 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]methyl]benzoic acid (CID 11562931) is 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]methyl]benzoic acid?
The canonical SMILES for 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]methyl]benzoic acid is Cc1cc2c(cc1C(OCc1ccc(SC(F)(F)F)cc1)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]methyl]benzoic acid?
The InChIKey is KSBADTDMSYIHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3O3S/c1-19-16-25-26(30(4,5)15-14-29(25,2)3)17-24(19)27(21-8-10-22(11-9-21)28(35)36)37-18-20-6-12-23(13-7-20)38-31(32,33)34/h6-13,16-17,27H,14-15,18H2,1-5H3,(H,35,36).
What are the key properties of 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]methyl]benzoic acid?
4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]methyl]benzoic acid has a molecular weight of 542.66 g/mol, XLogP of 8.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]methyl]benzoic acid is sourced from PubChem (CID 11562931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).