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

C32H34FNO3 — CID 163262487

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

5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-(hydroxymethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262487) has the molecular formula C32H34FNO3 and a molecular weight of 499.63 g/mol. Its IUPAC name is 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-(hydroxymethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-(hydroxymethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 163262487
• Molecular Formula: C32H34FNO3
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.25
• IUPAC Name: 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-(hydroxymethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)CCCC(c1cccc(CO)c1)=C2c1ccc(CC2CN(CCCF)C2)cc1
• InChI: InChI=1S/C32H34FNO3/c33-14-3-15-34-19-24(20-34)16-22-8-10-25(11-9-22)31-29(26-5-1-4-23(17-26)21-35)7-2-6-27-18-28(32(36)37)12-13-30(27)31/h1,4-5,8-13,17-18,24,35H,2-3,6-7,14-16,19-21H2,(H,36,37)
• InChIKey: WYXSBZXFKNLNEE-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
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-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-(hydroxymethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-(hydroxymethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262487) is 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-(hydroxymethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

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

The canonical SMILES for 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-(hydroxymethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(c1cccc(CO)c1)=C2c1ccc(CC2CN(CCCF)C2)cc1.

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

The InChIKey is WYXSBZXFKNLNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FNO3/c33-14-3-15-34-19-24(20-34)16-22-8-10-25(11-9-22)31-29(26-5-1-4-23(17-26)21-35)7-2-6-27-18-28(32(36)37)12-13-30(27)31/h1,4-5,8-13,17-18,24,35H,2-3,6-7,14-16,19-21H2,(H,36,37).

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

5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-(hydroxymethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 499.63 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-(hydroxymethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163262487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).