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

C30H33NO4 — CID 54675748

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

3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol (PubChem CID 54675748) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol.

Molecular Properties

• Compound Name: 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol
• PubChem CID: 54675748
• Molecular Formula: C30H33NO4
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.24
• IUPAC Name: 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol
• SMILES: CC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
• InChI: InChI=1S/C30H33NO4/c1-19-13-14-31(17-19)20(2)18-34-26-10-7-22(8-11-26)30-29(23-5-4-6-24(32)15-23)21(3)27-16-25(33)9-12-28(27)35-30/h4-12,15-16,19-20,30,32-33H,13-14,17-18H2,1-3H3/t19-,20+,30?/m1/s1
• InChIKey: JPFFAEPFVTWVBI-PGJZWCTDSA-N
• XLogP: 6.27
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	6.27
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-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol?

The IUPAC name of 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol (CID 54675748) is 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol.

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

The canonical SMILES for 3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol is CC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21.

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

The InChIKey is JPFFAEPFVTWVBI-PGJZWCTDSA-N. The full InChI is InChI=1S/C30H33NO4/c1-19-13-14-31(17-19)20(2)18-34-26-10-7-22(8-11-26)30-29(23-5-4-6-24(32)15-23)21(3)27-16-25(33)9-12-28(27)35-30/h4-12,15-16,19-20,30,32-33H,13-14,17-18H2,1-3H3/t19-,20+,30?/m1/s1.

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

3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol has a molecular weight of 471.60 g/mol, XLogP of 6.27, 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-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol is sourced from PubChem (CID 54675748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).