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

C33H33F4NO3 — CID 169239763

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

5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[5-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 169239763) has the molecular formula C33H33F4NO3 and a molecular weight of 567.62 g/mol. Its IUPAC name is 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[5-methoxy-2-(trifluoromethyl)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-[5-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 169239763
• Molecular Formula: C33H33F4NO3
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.24
• IUPAC Name: 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[5-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: COc1ccc(C(F)(F)F)c(C2=C(c3ccc(CC4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)c1
• InChI: InChI=1S/C33H33F4NO3/c1-41-26-11-13-30(33(35,36)37)29(18-26)28-5-2-4-24-17-25(32(39)40)10-12-27(24)31(28)23-8-6-21(7-9-23)16-22-19-38(20-22)15-3-14-34/h6-13,17-18,22H,2-5,14-16,19-20H2,1H3,(H,39,40)
• InChIKey: ATTHMFRMDPTJGQ-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	7.54
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-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[5-methoxy-2-(trifluoromethyl)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-[5-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 169239763) is 5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[5-methoxy-2-(trifluoromethyl)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-[5-methoxy-2-(trifluoromethyl)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-[5-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is COc1ccc(C(F)(F)F)c(C2=C(c3ccc(CC4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)c1.

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

The InChIKey is ATTHMFRMDPTJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F4NO3/c1-41-26-11-13-30(33(35,36)37)29(18-26)28-5-2-4-24-17-25(32(39)40)10-12-27(24)31(28)23-8-6-21(7-9-23)16-22-19-38(20-22)15-3-14-34/h6-13,17-18,22H,2-5,14-16,19-20H2,1H3,(H,39,40).

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

5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[5-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 567.62 g/mol, XLogP of 7.54, 9 rotatable bonds, 1 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-[5-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 169239763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).