[5-[4-[3-(2,2-dimethoxyethyl)azetidin-1-yl]-5-fluoro-2-methoxyphenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite

C30H33F2NO4 — CID 170728892

About [5-[4-[3-(2,2-dimethoxyethyl)azetidin-1-yl]-5-fluoro-2-methoxyphenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite

[5-[4-[3-(2,2-dimethoxyethyl)azetidin-1-yl]-5-fluoro-2-methoxyphenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite (PubChem CID 170728892) has the molecular formula C30H33F2NO4 and a molecular weight of 509.59 g/mol. Its IUPAC name is [5-[4-[3-(2,2-dimethoxyethyl)azetidin-1-yl]-5-fluoro-2-methoxyphenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite.

Molecular Properties

• Compound Name: [5-[4-[3-(2,2-dimethoxyethyl)azetidin-1-yl]-5-fluoro-2-methoxyphenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite
• PubChem CID: 170728892
• Molecular Formula: C30H33F2NO4
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.24
• IUPAC Name: [5-[4-[3-(2,2-dimethoxyethyl)azetidin-1-yl]-5-fluoro-2-methoxyphenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite
• SMILES: COc1cc(N2CC(CC(OC)OC)C2)c(F)cc1C1c2ccc(OF)cc2CCC1c1ccccc1
• InChI: InChI=1S/C30H33F2NO4/c1-34-28-16-27(33-17-19(18-33)13-29(35-2)36-3)26(31)15-25(28)30-23(20-7-5-4-6-8-20)11-9-21-14-22(37-32)10-12-24(21)30/h4-8,10,12,14-16,19,23,29-30H,9,11,13,17-18H2,1-3H3
• InChIKey: HLHYIWRKCPATCN-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-[3-(2,2-dimethoxyethyl)azetidin-1-yl]-5-fluoro-2-methoxyphenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite?

The IUPAC name of [5-[4-[3-(2,2-dimethoxyethyl)azetidin-1-yl]-5-fluoro-2-methoxyphenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite (CID 170728892) is [5-[4-[3-(2,2-dimethoxyethyl)azetidin-1-yl]-5-fluoro-2-methoxyphenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite.

What is the SMILES notation for [5-[4-[3-(2,2-dimethoxyethyl)azetidin-1-yl]-5-fluoro-2-methoxyphenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite?

The canonical SMILES for [5-[4-[3-(2,2-dimethoxyethyl)azetidin-1-yl]-5-fluoro-2-methoxyphenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite is COc1cc(N2CC(CC(OC)OC)C2)c(F)cc1C1c2ccc(OF)cc2CCC1c1ccccc1.

What is the InChIKey of [5-[4-[3-(2,2-dimethoxyethyl)azetidin-1-yl]-5-fluoro-2-methoxyphenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite?

The InChIKey is HLHYIWRKCPATCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2NO4/c1-34-28-16-27(33-17-19(18-33)13-29(35-2)36-3)26(31)15-25(28)30-23(20-7-5-4-6-8-20)11-9-21-14-22(37-32)10-12-24(21)30/h4-8,10,12,14-16,19,23,29-30H,9,11,13,17-18H2,1-3H3.

What are the key properties of [5-[4-[3-(2,2-dimethoxyethyl)azetidin-1-yl]-5-fluoro-2-methoxyphenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite?

[5-[4-[3-(2,2-dimethoxyethyl)azetidin-1-yl]-5-fluoro-2-methoxyphenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite has a molecular weight of 509.59 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[3-(2,2-dimethoxyethyl)azetidin-1-yl]-5-fluoro-2-methoxyphenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite is sourced from PubChem (CID 170728892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).