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

C29H30FNO3 — CID 71609987

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

2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol (PubChem CID 71609987) has the molecular formula C29H30FNO3 and a molecular weight of 459.56 g/mol. Its IUPAC name is 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol.

Molecular Properties

• Compound Name: 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
• PubChem CID: 71609987
• Molecular Formula: C29H30FNO3
• Molecular Weight: 459.56 g/mol
• Exact Mass: 459.22
• IUPAC Name: 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
• SMILES: CC1=C(c2ccccc2)C(c2ccc(OCCN3CC[C@@H](CF)C3)cc2)Oc2ccc(O)cc21
• InChI: InChI=1S/C29H30FNO3/c1-20-26-17-24(32)9-12-27(26)34-29(28(20)22-5-3-2-4-6-22)23-7-10-25(11-8-23)33-16-15-31-14-13-21(18-30)19-31/h2-12,17,21,29,32H,13-16,18-19H2,1H3/t21-,29?/m0/s1
• InChIKey: QYHJXDXPKIQUQZ-TYKNXJODSA-N
• XLogP: 6.13
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.56
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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]-4-methyl-3-phenyl-2H-chromen-6-ol?

The IUPAC name of 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol (CID 71609987) is 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol.

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

The canonical SMILES for 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol is CC1=C(c2ccccc2)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]-4-methyl-3-phenyl-2H-chromen-6-ol?

The InChIKey is QYHJXDXPKIQUQZ-TYKNXJODSA-N. The full InChI is InChI=1S/C29H30FNO3/c1-20-26-17-24(32)9-12-27(26)34-29(28(20)22-5-3-2-4-6-22)23-7-10-25(11-8-23)33-16-15-31-14-13-21(18-30)19-31/h2-12,17,21,29,32H,13-16,18-19H2,1H3/t21-,29?/m0/s1.

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

2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol has a molecular weight of 459.56 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol is sourced from PubChem (CID 71609987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).