4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid

C31H33FO3S — CID 10481249

IUPAC4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2c(SCc3ccc(F)cc3)cc(C(O)/C=C/c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C31H33FO3S/c1-30(2)15-16-31(3,4)28-25(30)17-23(18-27(28)36-19-21-7-12-24(32)13-8-21)26(33)14-9-20-5-10-22(11-6-20)29(34)35/h5-14,17-18,26,33H,15-16,19H2,1-4H3,(H,34,35)/b14-9+
InChIKeyYNRPIBRBVDKCKO-NTEUORMPSA-N
MW504.67 g/mol
LogP7.91
Rot. Bonds7

About 4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid

4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid (PubChem CID 10481249) has the molecular formula C31H33FO3S and a molecular weight of 504.67 g/mol. Its IUPAC name is 4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
PubChem CID10481249
Molecular FormulaC31H33FO3S
Molecular Weight504.67 g/mol
Exact Mass504.21
IUPAC Name4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2c(SCc3ccc(F)cc3)cc(C(O)/C=C/c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C31H33FO3S/c1-30(2)15-16-31(3,4)28-25(30)17-23(18-27(28)36-19-21-7-12-24(32)13-8-21)26(33)14-9-20-5-10-22(11-6-20)29(34)35/h5-14,17-18,26,33H,15-16,19H2,1-4H3,(H,34,35)/b14-9+
InChIKeyYNRPIBRBVDKCKO-NTEUORMPSA-N
XLogP7.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthylthio)benzoic acid
CID 3025918
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4-(7,7,10,10-Tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g][1]benzothiol-3-yl)benzoic acid
CID 10319749
Lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfinyl]benzoate
CID 23672804
4-((5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)sulfinyl)benzoic acid
CID 3025934
4-{4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl}-7-[4-(methylthio)phenyl]-2-naphthoic acid
CID 42630566
Lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfanyl]benzoate
CID 23672803
7-(1-(4-Carboxyphenyl)-1E-propen-2-yl)-3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran
CID 6440345
2-[[3-[2-Oxo-2-[1-[4-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid
CID 58119467
4-[2,2-dimethyl-4-(4-methylphenyl)benzo[g]thiochromen-7-yl]benzoic acid;4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 44377682
4-[(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]methyl]benzoic acid
CID 11562931
9,10-Dioxo-1-phenylsulfanylanthracene-2-carboxylic acid
CID 273076

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid (CID 10481249) is 4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid is CC1(C)CCC(C)(C)c2c(SCc3ccc(F)cc3)cc(C(O)/C=C/c3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
The InChIKey is YNRPIBRBVDKCKO-NTEUORMPSA-N. The full InChI is InChI=1S/C31H33FO3S/c1-30(2)15-16-31(3,4)28-25(30)17-23(18-27(28)36-19-21-7-12-24(32)13-8-21)26(33)14-9-20-5-10-22(11-6-20)29(34)35/h5-14,17-18,26,33H,15-16,19H2,1-4H3,(H,34,35)/b14-9+.
What are the key properties of 4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid has a molecular weight of 504.67 g/mol, XLogP of 7.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 10481249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).