2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid

C25H22ClFN2O4 — CID 87091715

About 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid

2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid (PubChem CID 87091715) has the molecular formula C25H22ClFN2O4 and a molecular weight of 468.91 g/mol. Its IUPAC name is 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid
• PubChem CID: 87091715
• Molecular Formula: C25H22ClFN2O4
• Molecular Weight: 468.91 g/mol
• Exact Mass: 468.13
• IUPAC Name: 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(F)cc1C1c2ccccc2CCN1C(=O)N(Cl)Cc1ccccc1
• InChI: InChI=1S/C25H22ClFN2O4/c26-29(15-17-6-2-1-3-7-17)25(32)28-13-12-18-8-4-5-9-20(18)24(28)21-14-19(27)10-11-22(21)33-16-23(30)31/h1-11,14,24H,12-13,15-16H2,(H,30,31)
• InChIKey: OUBJOUNBLFTIFX-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.91
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid?

The IUPAC name of 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid (CID 87091715) is 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid is O=C(O)COc1ccc(F)cc1C1c2ccccc2CCN1C(=O)N(Cl)Cc1ccccc1.

What is the InChIKey of 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid?

The InChIKey is OUBJOUNBLFTIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O4/c26-29(15-17-6-2-1-3-7-17)25(32)28-13-12-18-8-4-5-9-20(18)24(28)21-14-19(27)10-11-22(21)33-16-23(30)31/h1-11,14,24H,12-13,15-16H2,(H,30,31).

What are the key properties of 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid?

2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid has a molecular weight of 468.91 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid is sourced from PubChem (CID 87091715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).