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

C34H36FNO2 — CID 169239499

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

5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(2,4,6-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 169239499) has the molecular formula C34H36FNO2 and a molecular weight of 509.67 g/mol. Its IUPAC name is 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(2,4,6-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(2,4,6-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 169239499
• Molecular Formula: C34H36FNO2
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.27
• IUPAC Name: 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(2,4,6-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: Cc1cc(C)c(C2=C(c3ccc(C=C4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)c(C)c1
• InChI: InChI=1S/C34H36FNO2/c1-22-16-23(2)32(24(3)17-22)31-7-4-6-28-19-29(34(37)38)12-13-30(28)33(31)27-10-8-25(9-11-27)18-26-20-36(21-26)15-5-14-35/h8-13,16-19H,4-7,14-15,20-21H2,1-3H3,(H,37,38)
• InChIKey: XHKSVIGBXZHIAJ-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	7.66
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-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(2,4,6-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(2,4,6-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 169239499) is 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(2,4,6-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

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

The canonical SMILES for 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(2,4,6-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is Cc1cc(C)c(C2=C(c3ccc(C=C4CN(CCCF)C4)cc3)c3ccc(C(=O)O)cc3CCC2)c(C)c1.

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

The InChIKey is XHKSVIGBXZHIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FNO2/c1-22-16-23(2)32(24(3)17-22)31-7-4-6-28-19-29(34(37)38)12-13-30(28)33(31)27-10-8-25(9-11-27)18-26-20-36(21-26)15-5-14-35/h8-13,16-19H,4-7,14-15,20-21H2,1-3H3,(H,37,38).

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

5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(2,4,6-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 509.67 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-(3-fluoropropyl)azetidin-3-ylidene]methyl]phenyl]-6-(2,4,6-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 169239499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).