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

C33H33F2NO2 — CID 169239510

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

6-(3-fluoro-2,6-dimethylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 169239510) has the molecular formula C33H33F2NO2 and a molecular weight of 513.63 g/mol. Its IUPAC name is 6-(3-fluoro-2,6-dimethylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(3-fluoro-2,6-dimethylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 169239510
• Molecular Formula: C33H33F2NO2
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.25
• IUPAC Name: 6-(3-fluoro-2,6-dimethylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: Cc1ccc(F)c(C)c1C1=C(c2ccc(C=C3CN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1
• InChI: InChI=1S/C33H33F2NO2/c1-21-7-14-30(35)22(2)31(21)29-6-3-5-26-18-27(33(37)38)12-13-28(26)32(29)25-10-8-23(9-11-25)17-24-19-36(20-24)16-4-15-34/h7-14,17-18H,3-6,15-16,19-20H2,1-2H3,(H,37,38)
• InChIKey: SFYQIHDNUYETAI-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(3-fluoro-2,6-dimethylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 169239510) is 6-(3-fluoro-2,6-dimethylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

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

The canonical SMILES for 6-(3-fluoro-2,6-dimethylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1ccc(F)c(C)c1C1=C(c2ccc(C=C3CN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1.

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

The InChIKey is SFYQIHDNUYETAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2NO2/c1-21-7-14-30(35)22(2)31(21)29-6-3-5-26-18-27(33(37)38)12-13-28(26)32(29)25-10-8-23(9-11-25)17-24-19-36(20-24)16-4-15-34/h7-14,17-18H,3-6,15-16,19-20H2,1-2H3,(H,37,38).

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

6-(3-fluoro-2,6-dimethylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 513.63 g/mol, XLogP of 7.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-fluoro-2,6-dimethylphenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 169239510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).