6-(2-fluoro-4-methylsulfanylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C32H33F2NO2S — CID 163262431

About 6-(2-fluoro-4-methylsulfanylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

6-(2-fluoro-4-methylsulfanylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262431) has the molecular formula C32H33F2NO2S and a molecular weight of 533.68 g/mol. Its IUPAC name is 6-(2-fluoro-4-methylsulfanylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(2-fluoro-4-methylsulfanylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 163262431
• Molecular Formula: C32H33F2NO2S
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.22
• IUPAC Name: 6-(2-fluoro-4-methylsulfanylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: CSc1ccc(C2=C(c3ccc(CC4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)c(F)c1
• InChI: InChI=1S/C32H33F2NO2S/c1-38-26-11-13-28(30(34)18-26)29-5-2-4-24-17-25(32(36)37)10-12-27(24)31(29)23-8-6-21(7-9-23)16-22-19-35(20-22)15-3-14-33/h6-13,17-18,22H,2-5,14-16,19-20H2,1H3,(H,36,37)
• InChIKey: ALQHVSAZQRLHHY-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-methylsulfanylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 6-(2-fluoro-4-methylsulfanylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262431) is 6-(2-fluoro-4-methylsulfanylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 6-(2-fluoro-4-methylsulfanylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 6-(2-fluoro-4-methylsulfanylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is CSc1ccc(C2=C(c3ccc(CC4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)c(F)c1.

What is the InChIKey of 6-(2-fluoro-4-methylsulfanylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is ALQHVSAZQRLHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2NO2S/c1-38-26-11-13-28(30(34)18-26)29-5-2-4-24-17-25(32(36)37)10-12-27(24)31(29)23-8-6-21(7-9-23)16-22-19-35(20-22)15-3-14-33/h6-13,17-18,22H,2-5,14-16,19-20H2,1H3,(H,36,37).

What are the key properties of 6-(2-fluoro-4-methylsulfanylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

6-(2-fluoro-4-methylsulfanylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 533.68 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-fluoro-4-methylsulfanylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163262431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).