4-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2H-chromen-6-ol

C27H25ClFNO4 — CID 121409941

About 4-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2H-chromen-6-ol

4-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2H-chromen-6-ol (PubChem CID 121409941) has the molecular formula C27H25ClFNO4 and a molecular weight of 481.95 g/mol. Its IUPAC name is 4-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2H-chromen-6-ol.

Molecular Properties

• Compound Name: 4-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2H-chromen-6-ol
• PubChem CID: 121409941
• Molecular Formula: C27H25ClFNO4
• Molecular Weight: 481.95 g/mol
• Exact Mass: 481.15
• IUPAC Name: 4-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2H-chromen-6-ol
• SMILES: Oc1cccc(C2=C(Cl)c3cc(O)ccc3OC2c2ccc(OCCN3CC(CF)C3)cc2)c1
• InChI: InChI=1S/C27H25ClFNO4/c28-26-23-13-21(32)6-9-24(23)34-27(25(26)19-2-1-3-20(31)12-19)18-4-7-22(8-5-18)33-11-10-30-15-17(14-29)16-30/h1-9,12-13,17,27,31-32H,10-11,14-16H2
• InChIKey: OLOHRZGPTUWGNE-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.95
LogP ≤ 5	5.62
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 4-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2H-chromen-6-ol?

The IUPAC name of 4-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2H-chromen-6-ol (CID 121409941) is 4-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2H-chromen-6-ol.

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

The canonical SMILES for 4-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2H-chromen-6-ol is Oc1cccc(C2=C(Cl)c3cc(O)ccc3OC2c2ccc(OCCN3CC(CF)C3)cc2)c1.

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

The InChIKey is OLOHRZGPTUWGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFNO4/c28-26-23-13-21(32)6-9-24(23)34-27(25(26)19-2-1-3-20(31)12-19)18-4-7-22(8-5-18)33-11-10-30-15-17(14-29)16-30/h1-9,12-13,17,27,31-32H,10-11,14-16H2.

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

4-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2H-chromen-6-ol has a molecular weight of 481.95 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2H-chromen-6-ol is sourced from PubChem (CID 121409941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).