3-(3-chlorophenyl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C24H21ClFNO2 — CID 174673356

About 3-(3-chlorophenyl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

3-(3-chlorophenyl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 174673356) has the molecular formula C24H21ClFNO2 and a molecular weight of 409.89 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
• PubChem CID: 174673356
• Molecular Formula: C24H21ClFNO2
• Molecular Weight: 409.89 g/mol
• Exact Mass: 409.12
• IUPAC Name: 3-(3-chlorophenyl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
• SMILES: O=C(CCc1cccc(Cl)c1)N1CCc2ccccc2C1c1cc(F)ccc1O
• InChI: InChI=1S/C24H21ClFNO2/c25-18-6-3-4-16(14-18)8-11-23(29)27-13-12-17-5-1-2-7-20(17)24(27)21-15-19(26)9-10-22(21)28/h1-7,9-10,14-15,24,28H,8,11-13H2
• InChIKey: BXKWUEJJCYZVHF-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.89
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?

The IUPAC name of 3-(3-chlorophenyl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 174673356) is 3-(3-chlorophenyl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

What is the SMILES notation for 3-(3-chlorophenyl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?

The canonical SMILES for 3-(3-chlorophenyl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is O=C(CCc1cccc(Cl)c1)N1CCc2ccccc2C1c1cc(F)ccc1O.

What is the InChIKey of 3-(3-chlorophenyl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?

The InChIKey is BXKWUEJJCYZVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO2/c25-18-6-3-4-16(14-18)8-11-23(29)27-13-12-17-5-1-2-7-20(17)24(27)21-15-19(26)9-10-22(21)28/h1-7,9-10,14-15,24,28H,8,11-13H2.

What are the key properties of 3-(3-chlorophenyl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?

3-(3-chlorophenyl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 409.89 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 174673356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).