(E)-3-[4-[1-(difluoromethyl)-6-hydroxy-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid

C28H27F2NO3 — CID 118166744

About (E)-3-[4-[1-(difluoromethyl)-6-hydroxy-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[1-(difluoromethyl)-6-hydroxy-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 118166744) has the molecular formula C28H27F2NO3 and a molecular weight of 463.52 g/mol. Its IUPAC name is (E)-3-[4-[1-(difluoromethyl)-6-hydroxy-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[1-(difluoromethyl)-6-hydroxy-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
• PubChem CID: 118166744
• Molecular Formula: C28H27F2NO3
• Molecular Weight: 463.52 g/mol
• Exact Mass: 463.20
• IUPAC Name: (E)-3-[4-[1-(difluoromethyl)-6-hydroxy-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
• SMILES: CC(C)c1ccc(N2CCc3cc(O)ccc3C2(c2ccc(/C=C/C(=O)O)cc2)C(F)F)cc1
• InChI: InChI=1S/C28H27F2NO3/c1-18(2)20-6-10-23(11-7-20)31-16-15-21-17-24(32)12-13-25(21)28(31,27(29)30)22-8-3-19(4-9-22)5-14-26(33)34/h3-14,17-18,27,32H,15-16H2,1-2H3,(H,33,34)/b14-5+
• InChIKey: XYMCJJPVJGRECP-LHHJGKSTSA-N
• XLogP: 6.18
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.52
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1-(difluoromethyl)-6-hydroxy-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[1-(difluoromethyl)-6-hydroxy-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 118166744) is (E)-3-[4-[1-(difluoromethyl)-6-hydroxy-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[1-(difluoromethyl)-6-hydroxy-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[1-(difluoromethyl)-6-hydroxy-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid is CC(C)c1ccc(N2CCc3cc(O)ccc3C2(c2ccc(/C=C/C(=O)O)cc2)C(F)F)cc1.

What is the InChIKey of (E)-3-[4-[1-(difluoromethyl)-6-hydroxy-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?

The InChIKey is XYMCJJPVJGRECP-LHHJGKSTSA-N. The full InChI is InChI=1S/C28H27F2NO3/c1-18(2)20-6-10-23(11-7-20)31-16-15-21-17-24(32)12-13-25(21)28(31,27(29)30)22-8-3-19(4-9-22)5-14-26(33)34/h3-14,17-18,27,32H,15-16H2,1-2H3,(H,33,34)/b14-5+.

What are the key properties of (E)-3-[4-[1-(difluoromethyl)-6-hydroxy-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?

(E)-3-[4-[1-(difluoromethyl)-6-hydroxy-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 463.52 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[1-(difluoromethyl)-6-hydroxy-2-(4-propan-2-ylphenyl)-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118166744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).