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

C29H30FNO4 — CID 71609989

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

2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol (PubChem CID 71609989) has the molecular formula C29H30FNO4 and a molecular weight of 475.56 g/mol. Its IUPAC name is 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol.

Molecular Properties

• Compound Name: 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
• PubChem CID: 71609989
• Molecular Formula: C29H30FNO4
• Molecular Weight: 475.56 g/mol
• Exact Mass: 475.22
• IUPAC Name: 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
• SMILES: CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CC[C@@H](CF)C3)cc2)Oc2ccc(O)cc21
• InChI: InChI=1S/C29H30FNO4/c1-19-26-16-24(33)7-10-27(26)35-29(28(19)22-3-2-4-23(32)15-22)21-5-8-25(9-6-21)34-14-13-31-12-11-20(17-30)18-31/h2-10,15-16,20,29,32-33H,11-14,17-18H2,1H3/t20-,29?/m0/s1
• InChIKey: ZANJUGRLJCERMB-OORIHMLWSA-N
• XLogP: 5.83
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.56
LogP ≤ 5	5.83
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-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol?

The IUPAC name of 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol (CID 71609989) is 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol.

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

The canonical SMILES for 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol is CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CC[C@@H](CF)C3)cc2)Oc2ccc(O)cc21.

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

The InChIKey is ZANJUGRLJCERMB-OORIHMLWSA-N. The full InChI is InChI=1S/C29H30FNO4/c1-19-26-16-24(33)7-10-27(26)35-29(28(19)22-3-2-4-23(32)15-22)21-5-8-25(9-6-21)34-14-13-31-12-11-20(17-30)18-31/h2-10,15-16,20,29,32-33H,11-14,17-18H2,1H3/t20-,29?/m0/s1.

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

2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol has a molecular weight of 475.56 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 71609989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).