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

C31H31FO3S — CID 10458737

IUPAC4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-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/C31H31FO3S/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/h5-14,17-18H,15-16,19H2,1-4H3,(H,34,35)/b14-9+
InChIKeyQDFFOTURVGIOET-NTEUORMPSA-N
MW502.65 g/mol
LogP8.06
Rot. Bonds7

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

4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 10458737) has the molecular formula C31H31FO3S and a molecular weight of 502.65 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]benzoic 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]benzoic acid
PubChem CID10458737
Molecular FormulaC31H31FO3S
Molecular Weight502.65 g/mol
Exact Mass502.20
IUPAC Name4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-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/C31H31FO3S/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/h5-14,17-18H,15-16,19H2,1-4H3,(H,34,35)/b14-9+
InChIKeyQDFFOTURVGIOET-NTEUORMPSA-N
XLogP8.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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]benzoic 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]benzoic acid (CID 10458737) is 4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-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-oxoprop-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-oxoprop-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-oxoprop-1-enyl]benzoic acid?
The InChIKey is QDFFOTURVGIOET-NTEUORMPSA-N. The full InChI is InChI=1S/C31H31FO3S/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/h5-14,17-18H,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-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-[4-[(4-fluorophenyl)methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 502.65 g/mol, XLogP of 8.06, 7 rotatable bonds, 1 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-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 10458737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).