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

C29H31NO4 — CID 54766328

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

3-(3-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-6-ol (PubChem CID 54766328) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-6-ol.

Molecular Properties

• Compound Name: 3-(3-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-6-ol
• PubChem CID: 54766328
• Molecular Formula: C29H31NO4
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.23
• IUPAC Name: 3-(3-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-6-ol
• SMILES: CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
• InChI: InChI=1S/C29H31NO4/c1-19-12-13-30(18-19)14-15-33-25-9-6-21(7-10-25)29-28(22-4-3-5-23(31)16-22)20(2)26-17-24(32)8-11-27(26)34-29/h3-11,16-17,19,29,31-32H,12-15,18H2,1-2H3/t19-,29?/m1/s1
• InChIKey: GPURPDIEDCPRPM-COBFLCELSA-N
• XLogP: 5.88
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	5.88
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 3-(3-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-6-ol?

The IUPAC name of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-6-ol (CID 54766328) is 3-(3-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-6-ol.

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

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

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

The InChIKey is GPURPDIEDCPRPM-COBFLCELSA-N. The full InChI is InChI=1S/C29H31NO4/c1-19-12-13-30(18-19)14-15-33-25-9-6-21(7-10-25)29-28(22-4-3-5-23(31)16-22)20(2)26-17-24(32)8-11-27(26)34-29/h3-11,16-17,19,29,31-32H,12-15,18H2,1-2H3/t19-,29?/m1/s1.

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

3-(3-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-6-ol has a molecular weight of 457.57 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-6-ol is sourced from PubChem (CID 54766328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).