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

C34H35F2NO2 — CID 169239725

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

6-(4-fluoro-2,5-dimethylphenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 169239725) has the molecular formula C34H35F2NO2 and a molecular weight of 527.66 g/mol. Its IUPAC name is 6-(4-fluoro-2,5-dimethylphenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(4-fluoro-2,5-dimethylphenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 169239725
• Molecular Formula: C34H35F2NO2
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.26
• IUPAC Name: 6-(4-fluoro-2,5-dimethylphenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: Cc1cc(C2=C(c3ccc(C=C4CCN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)c(C)cc1F
• InChI: InChI=1S/C34H35F2NO2/c1-22-18-32(36)23(2)17-31(22)30-6-3-5-27-20-28(34(38)39)11-12-29(27)33(30)26-9-7-24(8-10-26)19-25-13-16-37(21-25)15-4-14-35/h7-12,17-20H,3-6,13-16,21H2,1-2H3,(H,38,39)
• InChIKey: IFZRGEHMMRWTAB-UHFFFAOYSA-N
• XLogP: 7.88
• 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	527.66
LogP ≤ 5	7.88
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-(4-fluoro-2,5-dimethylphenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 6-(4-fluoro-2,5-dimethylphenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 169239725) is 6-(4-fluoro-2,5-dimethylphenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

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

The canonical SMILES for 6-(4-fluoro-2,5-dimethylphenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1cc(C2=C(c3ccc(C=C4CCN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)c(C)cc1F.

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

The InChIKey is IFZRGEHMMRWTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2NO2/c1-22-18-32(36)23(2)17-31(22)30-6-3-5-27-20-28(34(38)39)11-12-29(27)33(30)26-9-7-24(8-10-26)19-25-13-16-37(21-25)15-4-14-35/h7-12,17-20H,3-6,13-16,21H2,1-2H3,(H,38,39).

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

6-(4-fluoro-2,5-dimethylphenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 527.66 g/mol, XLogP of 7.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluoro-2,5-dimethylphenyl)-5-[4-[[1-(3-fluoropropyl)pyrrolidin-3-ylidene]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 169239725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).