4-(2-chloro-4-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid

C30H28ClF2NO3 — CID 167032456

About 4-(2-chloro-4-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid

4-(2-chloro-4-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid (PubChem CID 167032456) has the molecular formula C30H28ClF2NO3 and a molecular weight of 524.01 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-chloro-4-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid
• PubChem CID: 167032456
• Molecular Formula: C30H28ClF2NO3
• Molecular Weight: 524.01 g/mol
• Exact Mass: 523.17
• IUPAC Name: 4-(2-chloro-4-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)OCCC(c1ccc(F)cc1Cl)=C2c1ccc(CC2CN(CCCF)C2)cc1
• InChI: InChI=1S/C30H28ClF2NO3/c31-27-16-23(33)7-9-24(27)25-10-13-37-28-15-22(30(35)36)6-8-26(28)29(25)21-4-2-19(3-5-21)14-20-17-34(18-20)12-1-11-32/h2-9,15-16,20H,1,10-14,17-18H2,(H,35,36)
• InChIKey: LGVKQKNPTGSBJY-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.01
LogP ≤ 5	6.75
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 4-(2-chloro-4-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid?

The IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid (CID 167032456) is 4-(2-chloro-4-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid.

What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid?

The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid is O=C(O)c1ccc2c(c1)OCCC(c1ccc(F)cc1Cl)=C2c1ccc(CC2CN(CCCF)C2)cc1.

What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid?

The InChIKey is LGVKQKNPTGSBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF2NO3/c31-27-16-23(33)7-9-24(27)25-10-13-37-28-15-22(30(35)36)6-8-26(28)29(25)21-4-2-19(3-5-21)14-20-17-34(18-20)12-1-11-32/h2-9,15-16,20H,1,10-14,17-18H2,(H,35,36).

What are the key properties of 4-(2-chloro-4-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid?

4-(2-chloro-4-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid has a molecular weight of 524.01 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-4-fluorophenyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-2,3-dihydro-1-benzoxepine-8-carboxylic acid is sourced from PubChem (CID 167032456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).