3-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-2-[6-methyl-4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]-2H-chromen-6-ol

C32H36F3NO4 — CID 163658719

About 3-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-2-[6-methyl-4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]-2H-chromen-6-ol

3-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-2-[6-methyl-4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]-2H-chromen-6-ol (PubChem CID 163658719) has the molecular formula C32H36F3NO4 and a molecular weight of 555.64 g/mol. Its IUPAC name is 3-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-2-[6-methyl-4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]-2H-chromen-6-ol.

Molecular Properties

• Compound Name: 3-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-2-[6-methyl-4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]-2H-chromen-6-ol
• PubChem CID: 163658719
• Molecular Formula: C32H36F3NO4
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.26
• IUPAC Name: 3-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-2-[6-methyl-4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]-2H-chromen-6-ol
• SMILES: CC1=C(c2ccc(C(F)(F)F)c(O)c2)C(C2C=CC(OC[C@H](C)N3CC[C@@H](C)C3)=CC2C)Oc2ccc(O)cc21
• InChI: InChI=1S/C32H36F3NO4/c1-18-11-12-36(16-18)20(3)17-39-24-7-8-25(19(2)13-24)31-30(21(4)26-15-23(37)6-10-29(26)40-31)22-5-9-27(28(38)14-22)32(33,34)35/h5-10,13-15,18-20,25,31,37-38H,11-12,16-17H2,1-4H3/t18-,19?,20+,25?,31?/m1/s1
• InChIKey: ISNFYLLEZDLAAT-RPTXGMACSA-N
• XLogP: 7.26
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	7.26
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-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-2-[6-methyl-4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]-2H-chromen-6-ol?

The IUPAC name of 3-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-2-[6-methyl-4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]-2H-chromen-6-ol (CID 163658719) is 3-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-2-[6-methyl-4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]-2H-chromen-6-ol.

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

The canonical SMILES for 3-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-2-[6-methyl-4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]-2H-chromen-6-ol is CC1=C(c2ccc(C(F)(F)F)c(O)c2)C(C2C=CC(OC[C@H](C)N3CC[C@@H](C)C3)=CC2C)Oc2ccc(O)cc21.

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

The InChIKey is ISNFYLLEZDLAAT-RPTXGMACSA-N. The full InChI is InChI=1S/C32H36F3NO4/c1-18-11-12-36(16-18)20(3)17-39-24-7-8-25(19(2)13-24)31-30(21(4)26-15-23(37)6-10-29(26)40-31)22-5-9-27(28(38)14-22)32(33,34)35/h5-10,13-15,18-20,25,31,37-38H,11-12,16-17H2,1-4H3/t18-,19?,20+,25?,31?/m1/s1.

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

3-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-2-[6-methyl-4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]-2H-chromen-6-ol has a molecular weight of 555.64 g/mol, XLogP of 7.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-2-[6-methyl-4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]-2H-chromen-6-ol is sourced from PubChem (CID 163658719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).