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

C32H32Cl2FNO3 — CID 163262620

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

6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-1-methoxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262620) has the molecular formula C32H32Cl2FNO3 and a molecular weight of 568.52 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-1-methoxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-1-methoxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 163262620
• Molecular Formula: C32H32Cl2FNO3
• Molecular Weight: 568.52 g/mol
• Exact Mass: 567.17
• IUPAC Name: 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-1-methoxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: COc1c(C(=O)O)ccc2c1CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(CC2CN(CCCF)C2)cc1
• InChI: InChI=1S/C32H32Cl2FNO3/c1-39-31-27-5-2-4-25(24-11-10-23(33)17-29(24)34)30(26(27)12-13-28(31)32(37)38)22-8-6-20(7-9-22)16-21-18-36(19-21)15-3-14-35/h6-13,17,21H,2-5,14-16,18-19H2,1H3,(H,37,38)
• InChIKey: URZATCBFLNWENN-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.52
LogP ≤ 5	7.83
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 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-1-methoxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-1-methoxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262620) is 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-1-methoxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

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

The canonical SMILES for 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-1-methoxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is COc1c(C(=O)O)ccc2c1CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(CC2CN(CCCF)C2)cc1.

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

The InChIKey is URZATCBFLNWENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2FNO3/c1-39-31-27-5-2-4-25(24-11-10-23(33)17-29(24)34)30(26(27)12-13-28(31)32(37)38)22-8-6-20(7-9-22)16-21-18-36(19-21)15-3-14-35/h6-13,17,21H,2-5,14-16,18-19H2,1H3,(H,37,38).

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

6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-1-methoxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 568.52 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-dichlorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-1-methoxy-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 163262620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).