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

C31H31FO4S — CID 10098125

IUPAC4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
SMILESCC1(C)CCC(C)(C)c2c(SCc3ccc(F)cc3)cc(C(=O)/C=C/c3ccc(C(=O)O)c(O)c3)cc21
InChIInChI=1S/C31H31FO4S/c1-30(2)13-14-31(3,4)28-24(30)16-21(17-27(28)37-18-20-5-9-22(32)10-6-20)25(33)12-8-19-7-11-23(29(35)36)26(34)15-19/h5-12,15-17,34H,13-14,18H2,1-4H3,(H,35,36)/b12-8+
InChIKeyPXLRUDLAYOQQQU-XYOKQWHBSA-N
MW518.65 g/mol
LogP7.77
Rot. Bonds7

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

4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid (PubChem CID 10098125) has the molecular formula C31H31FO4S and a molecular weight of 518.65 g/mol. Its IUPAC name is 4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
PubChem CID10098125
Molecular FormulaC31H31FO4S
Molecular Weight518.65 g/mol
Exact Mass518.19
IUPAC Name4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
SMILESCC1(C)CCC(C)(C)c2c(SCc3ccc(F)cc3)cc(C(=O)/C=C/c3ccc(C(=O)O)c(O)c3)cc21
InChIInChI=1S/C31H31FO4S/c1-30(2)13-14-31(3,4)28-24(30)16-21(17-27(28)37-18-20-5-9-22(32)10-6-20)25(33)12-8-19-7-11-23(29(35)36)26(34)15-19/h5-12,15-17,34H,13-14,18H2,1-4H3,(H,35,36)/b12-8+
InChIKeyPXLRUDLAYOQQQU-XYOKQWHBSA-N
XLogP7.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid with MolForge

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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-oxoprop-1-enyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid (CID 10098125) is 4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic 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-oxoprop-1-enyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid is CC1(C)CCC(C)(C)c2c(SCc3ccc(F)cc3)cc(C(=O)/C=C/c3ccc(C(=O)O)c(O)c3)cc21.
What is the InChIKey of 4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid?
The InChIKey is PXLRUDLAYOQQQU-XYOKQWHBSA-N. The full InChI is InChI=1S/C31H31FO4S/c1-30(2)13-14-31(3,4)28-24(30)16-21(17-27(28)37-18-20-5-9-22(32)10-6-20)25(33)12-8-19-7-11-23(29(35)36)26(34)15-19/h5-12,15-17,34H,13-14,18H2,1-4H3,(H,35,36)/b12-8+.
What are the key properties of 4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid?
4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]-2-hydroxybenzoic acid has a molecular weight of 518.65 g/mol, XLogP of 7.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-oxoprop-1-enyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 10098125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).