2-[3-[3-chloro-5-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-7-ol

C56H52ClF3N2O6 — CID 129160516

About 2-[3-[3-chloro-5-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-7-ol

2-[3-[3-chloro-5-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-7-ol (PubChem CID 129160516) has the molecular formula C56H52ClF3N2O6 and a molecular weight of 941.49 g/mol. Its IUPAC name is 2-[3-[3-chloro-5-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-7-ol.

Molecular Properties

• Compound Name: 2-[3-[3-chloro-5-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-7-ol
• PubChem CID: 129160516
• Molecular Formula: C56H52ClF3N2O6
• Molecular Weight: 941.49 g/mol
• Exact Mass: 940.35
• IUPAC Name: 2-[3-[3-chloro-5-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-7-ol
• SMILES: CC1=C(c2cccc(F)c2)C(c2ccc(OCCN3CC(CF)C3)c(-c3cc(Cl)cc(C4=C(C)c5cc(O)ccc5OC4c4ccc(OCCN5CC(CF)C5)cc4)c3)c2)Oc2cc(O)ccc21
• InChI: InChI=1S/C56H52ClF3N2O6/c1-33-47-13-9-45(64)26-52(47)68-56(53(33)38-4-3-5-43(60)23-38)39-8-14-50(66-19-17-62-31-36(28-59)32-62)49(24-39)40-20-41(22-42(57)21-40)54-34(2)48-25-44(63)10-15-51(48)67-55(54)37-6-11-46(12-7-37)65-18-16-61-29-35(27-58)30-61/h3-15,20-26,35-36,55-56,63-64H,16-19,27-32H2,1-2H3
• InChIKey: STHJFYPPCIVLHP-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 83.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.49
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-chloro-5-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-7-ol?

The IUPAC name of 2-[3-[3-chloro-5-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-7-ol (CID 129160516) is 2-[3-[3-chloro-5-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-7-ol.

What is the SMILES notation for 2-[3-[3-chloro-5-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-7-ol?

The canonical SMILES for 2-[3-[3-chloro-5-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-7-ol is CC1=C(c2cccc(F)c2)C(c2ccc(OCCN3CC(CF)C3)c(-c3cc(Cl)cc(C4=C(C)c5cc(O)ccc5OC4c4ccc(OCCN5CC(CF)C5)cc4)c3)c2)Oc2cc(O)ccc21.

What is the InChIKey of 2-[3-[3-chloro-5-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-7-ol?

The InChIKey is STHJFYPPCIVLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52ClF3N2O6/c1-33-47-13-9-45(64)26-52(47)68-56(53(33)38-4-3-5-43(60)23-38)39-8-14-50(66-19-17-62-31-36(28-59)32-62)49(24-39)40-20-41(22-42(57)21-40)54-34(2)48-25-44(63)10-15-51(48)67-55(54)37-6-11-46(12-7-37)65-18-16-61-29-35(27-58)30-61/h3-15,20-26,35-36,55-56,63-64H,16-19,27-32H2,1-2H3.

What are the key properties of 2-[3-[3-chloro-5-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-7-ol?

2-[3-[3-chloro-5-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-7-ol has a molecular weight of 941.49 g/mol, XLogP of 12.25, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-chloro-5-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-7-ol is sourced from PubChem (CID 129160516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).