2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid

C26H24FNO4 — CID 71611689

IUPAC2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C26H24FNO4/c1-17-7-8-19(14-25(29)30)13-22(17)20-9-10-24(27)21-11-12-28(15-23(20)21)26(31)32-16-18-5-3-2-4-6-18/h2-10,13H,11-12,14-16H2,1H3,(H,29,30)
InChIKeyOOKZKCDOAVLUFD-UHFFFAOYSA-N
MW433.48 g/mol
LogP5.12
Rot. Bonds5

About 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid

2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid (PubChem CID 71611689) has the molecular formula C26H24FNO4 and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid
PubChem CID71611689
Molecular FormulaC26H24FNO4
Molecular Weight433.48 g/mol
Exact Mass433.17
IUPAC Name2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C26H24FNO4/c1-17-7-8-19(14-25(29)30)13-22(17)20-9-10-24(27)21-11-12-28(15-23(20)21)26(31)32-16-18-5-3-2-4-6-18/h2-10,13H,11-12,14-16H2,1H3,(H,29,30)
InChIKeyOOKZKCDOAVLUFD-UHFFFAOYSA-N
XLogP5.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid?
The IUPAC name of 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid (CID 71611689) is 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid is Cc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid?
The InChIKey is OOKZKCDOAVLUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO4/c1-17-7-8-19(14-25(29)30)13-22(17)20-9-10-24(27)21-11-12-28(15-23(20)21)26(31)32-16-18-5-3-2-4-6-18/h2-10,13H,11-12,14-16H2,1H3,(H,29,30).
What are the key properties of 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid?
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid has a molecular weight of 433.48 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid is sourced from PubChem (CID 71611689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).