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

C33H32F3NO2 — CID 163262848

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

5-[2-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-3-methylphenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262848) has the molecular formula C33H32F3NO2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 5-[2-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-3-methylphenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-3-methylphenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 163262848
• Molecular Formula: C33H32F3NO2
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.24
• IUPAC Name: 5-[2-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-3-methylphenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: Cc1cc(F)ccc1C1=C(c2ccc(C=C3CN(CCCF)C3)c(C)c2F)c2ccc(C(=O)O)cc2CCC1
• InChI: InChI=1S/C33H32F3NO2/c1-20-15-26(35)9-12-27(20)29-6-3-5-24-17-25(33(38)39)8-10-28(24)31(29)30-11-7-23(21(2)32(30)36)16-22-18-37(19-22)14-4-13-34/h7-12,15-17H,3-6,13-14,18-19H2,1-2H3,(H,38,39)
• InChIKey: HWXVTLLNQFVPLK-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	7.63
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 5-[2-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-3-methylphenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 5-[2-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-3-methylphenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262848) is 5-[2-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-3-methylphenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

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

The canonical SMILES for 5-[2-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-3-methylphenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1cc(F)ccc1C1=C(c2ccc(C=C3CN(CCCF)C3)c(C)c2F)c2ccc(C(=O)O)cc2CCC1.

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

The InChIKey is HWXVTLLNQFVPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3NO2/c1-20-15-26(35)9-12-27(20)29-6-3-5-24-17-25(33(38)39)8-10-28(24)31(29)30-11-7-23(21(2)32(30)36)16-22-18-37(19-22)14-4-13-34/h7-12,15-17H,3-6,13-14,18-19H2,1-2H3,(H,38,39).

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

5-[2-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-3-methylphenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 531.62 g/mol, XLogP of 7.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]-3-methylphenyl]-6-(4-fluoro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163262848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).