5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C31H32FNO3 — CID 169239404

About 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 169239404) has the molecular formula C31H32FNO3 and a molecular weight of 485.60 g/mol. Its IUPAC name is 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 169239404
• Molecular Formula: C31H32FNO3
• Molecular Weight: 485.60 g/mol
• Exact Mass: 485.24
• IUPAC Name: 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)CCCC(c1ccccc1)=C2c1cccc(OC2CCN(CCCF)C2)c1
• InChI: InChI=1S/C31H32FNO3/c32-16-6-17-33-18-15-27(21-33)36-26-11-4-10-24(20-26)30-28(22-7-2-1-3-8-22)12-5-9-23-19-25(31(34)35)13-14-29(23)30/h1-4,7-8,10-11,13-14,19-20,27H,5-6,9,12,15-18,21H2,(H,34,35)
• InChIKey: QVEPXGLPICUSQP-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.60
LogP ≤ 5	6.49
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 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 169239404) is 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

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

The canonical SMILES for 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1ccccc1)=C2c1cccc(OC2CCN(CCCF)C2)c1.

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

The InChIKey is QVEPXGLPICUSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FNO3/c32-16-6-17-33-18-15-27(21-33)36-26-11-4-10-24(20-26)30-28(22-7-2-1-3-8-22)12-5-9-23-19-25(31(34)35)13-14-29(23)30/h1-4,7-8,10-11,13-14,19-20,27H,5-6,9,12,15-18,21H2,(H,34,35).

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

5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 485.60 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 169239404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).