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

C30H32FNO5 — CID 121410090

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

(2S)-3-(2-ethoxy-3-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol (PubChem CID 121410090) has the molecular formula C30H32FNO5 and a molecular weight of 505.59 g/mol. Its IUPAC name is (2S)-3-(2-ethoxy-3-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol.

Molecular Properties

• Compound Name: (2S)-3-(2-ethoxy-3-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
• PubChem CID: 121410090
• Molecular Formula: C30H32FNO5
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.23
• IUPAC Name: (2S)-3-(2-ethoxy-3-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
• SMILES: CCOc1c(O)cccc1C1=C(C)c2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC(CF)C2)cc1
• InChI: InChI=1S/C30H32FNO5/c1-3-35-30-24(5-4-6-26(30)34)28-19(2)25-15-22(33)9-12-27(25)37-29(28)21-7-10-23(11-8-21)36-14-13-32-17-20(16-31)18-32/h4-12,15,20,29,33-34H,3,13-14,16-18H2,1-2H3/t29-/m0/s1
• InChIKey: KRBHMQUJCBDYKT-LJAQVGFWSA-N
• XLogP: 5.84
• TPSA: 71.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-3-(2-ethoxy-3-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol (CID 121410090) is (2S)-3-(2-ethoxy-3-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol.

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

The canonical SMILES for (2S)-3-(2-ethoxy-3-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol is CCOc1c(O)cccc1C1=C(C)c2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC(CF)C2)cc1.

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

The InChIKey is KRBHMQUJCBDYKT-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H32FNO5/c1-3-35-30-24(5-4-6-26(30)34)28-19(2)25-15-22(33)9-12-27(25)37-29(28)21-7-10-23(11-8-21)36-14-13-32-17-20(16-31)18-32/h4-12,15,20,29,33-34H,3,13-14,16-18H2,1-2H3/t29-/m0/s1.

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

(2S)-3-(2-ethoxy-3-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol has a molecular weight of 505.59 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(2-ethoxy-3-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 121410090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).