3-[4-[1-(difluoromethyl)-6-hydroxy-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-ene-1,1-diol

C29H31F2NO3 — CID 123746588

About 3-[4-[1-(difluoromethyl)-6-hydroxy-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-ene-1,1-diol

3-[4-[1-(difluoromethyl)-6-hydroxy-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-ene-1,1-diol (PubChem CID 123746588) has the molecular formula C29H31F2NO3 and a molecular weight of 479.57 g/mol. Its IUPAC name is 3-[4-[1-(difluoromethyl)-6-hydroxy-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-ene-1,1-diol.

Molecular Properties

• Compound Name: 3-[4-[1-(difluoromethyl)-6-hydroxy-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-ene-1,1-diol
• PubChem CID: 123746588
• Molecular Formula: C29H31F2NO3
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.23
• IUPAC Name: 3-[4-[1-(difluoromethyl)-6-hydroxy-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-ene-1,1-diol
• SMILES: CC(C)Cc1ccc(N2CCc3cc(O)ccc3C2(c2ccc(C=CC(O)O)cc2)C(F)F)cc1
• InChI: InChI=1S/C29H31F2NO3/c1-19(2)17-21-5-10-24(11-6-21)32-16-15-22-18-25(33)12-13-26(22)29(32,28(30)31)23-8-3-20(4-9-23)7-14-27(34)35/h3-14,18-19,27-28,33-35H,15-17H2,1-2H3
• InChIKey: KTTIXUUAIJJVOB-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 63.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(difluoromethyl)-6-hydroxy-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-ene-1,1-diol?

The IUPAC name of 3-[4-[1-(difluoromethyl)-6-hydroxy-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-ene-1,1-diol (CID 123746588) is 3-[4-[1-(difluoromethyl)-6-hydroxy-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-ene-1,1-diol.

What is the SMILES notation for 3-[4-[1-(difluoromethyl)-6-hydroxy-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-ene-1,1-diol?

The canonical SMILES for 3-[4-[1-(difluoromethyl)-6-hydroxy-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-ene-1,1-diol is CC(C)Cc1ccc(N2CCc3cc(O)ccc3C2(c2ccc(C=CC(O)O)cc2)C(F)F)cc1.

What is the InChIKey of 3-[4-[1-(difluoromethyl)-6-hydroxy-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-ene-1,1-diol?

The InChIKey is KTTIXUUAIJJVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2NO3/c1-19(2)17-21-5-10-24(11-6-21)32-16-15-22-18-25(33)12-13-26(22)29(32,28(30)31)23-8-3-20(4-9-23)7-14-27(34)35/h3-14,18-19,27-28,33-35H,15-17H2,1-2H3.

What are the key properties of 3-[4-[1-(difluoromethyl)-6-hydroxy-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-ene-1,1-diol?

3-[4-[1-(difluoromethyl)-6-hydroxy-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-ene-1,1-diol has a molecular weight of 479.57 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-(difluoromethyl)-6-hydroxy-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-ene-1,1-diol is sourced from PubChem (CID 123746588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).