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

C31H33FO3S — CID 69293539

IUPAC4-[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=Cc3ccc(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)
InChIKeyYNRPIBRBVDKCKO-UHFFFAOYSA-N
MW504.67 g/mol
LogP7.91
Rot. Bonds7

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

4-[3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid (PubChem CID 69293539) has the molecular formula C31H33FO3S and a molecular weight of 504.67 g/mol. Its IUPAC name is 4-[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-[3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
PubChem CID69293539
Molecular FormulaC31H33FO3S
Molecular Weight504.67 g/mol
Exact Mass504.21
IUPAC Name4-[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=Cc3ccc(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)
InChIKeyYNRPIBRBVDKCKO-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[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-[3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid (CID 69293539) is 4-[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-[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-[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=Cc3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[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-UHFFFAOYSA-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).
What are the key properties of 4-[3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?
4-[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-[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 69293539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).