2-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol

C30H29F2NO4 — CID 123877385

About 2-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol

2-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol (PubChem CID 123877385) has the molecular formula C30H29F2NO4 and a molecular weight of 505.56 g/mol. Its IUPAC name is 2-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol.

Molecular Properties

• Compound Name: 2-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
• PubChem CID: 123877385
• Molecular Formula: C30H29F2NO4
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.21
• IUPAC Name: 2-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
• SMILES: CC1=C(c2cccc(O)c2)C(c2ccc(OCC(C)N3CC4C(C3)C4(F)F)cc2)Oc2ccc(O)cc21
• InChI: InChI=1S/C30H29F2NO4/c1-17(33-14-25-26(15-33)30(25,31)32)16-36-23-9-6-19(7-10-23)29-28(20-4-3-5-21(34)12-20)18(2)24-13-22(35)8-11-27(24)37-29/h3-13,17,25-26,29,34-35H,14-16H2,1-2H3
• InChIKey: VFBQBOLCBBUEBO-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?

The IUPAC name of 2-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol (CID 123877385) is 2-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol.

What is the SMILES notation for 2-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?

The canonical SMILES for 2-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol is CC1=C(c2cccc(O)c2)C(c2ccc(OCC(C)N3CC4C(C3)C4(F)F)cc2)Oc2ccc(O)cc21.

What is the InChIKey of 2-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?

The InChIKey is VFBQBOLCBBUEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2NO4/c1-17(33-14-25-26(15-33)30(25,31)32)16-36-23-9-6-19(7-10-23)29-28(20-4-3-5-21(34)12-20)18(2)24-13-22(35)8-11-27(24)37-29/h3-13,17,25-26,29,34-35H,14-16H2,1-2H3.

What are the key properties of 2-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?

2-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol has a molecular weight of 505.56 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 123877385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).