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

C25H22FNO4 — CID 71612350

IUPAC2-[4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)cc1
InChIInChI=1S/C25H22FNO4/c26-23-11-10-20(19-8-6-17(7-9-19)14-24(28)29)22-15-27(13-12-21(22)23)25(30)31-16-18-4-2-1-3-5-18/h1-11H,12-16H2,(H,28,29)
InChIKeyYMGNLWHHKRSKDZ-UHFFFAOYSA-N
MW419.45 g/mol
LogP4.81
Rot. Bonds5

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

2-[4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid (PubChem CID 71612350) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-[4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
PubChem CID71612350
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name2-[4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)cc1
InChIInChI=1S/C25H22FNO4/c26-23-11-10-20(19-8-6-17(7-9-19)14-24(28)29)22-15-27(13-12-21(22)23)25(30)31-16-18-4-2-1-3-5-18/h1-11H,12-16H2,(H,28,29)
InChIKeyYMGNLWHHKRSKDZ-UHFFFAOYSA-N
XLogP4.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid (CID 71612350) is 2-[4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid is O=C(O)Cc1ccc(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)cc1.
What is the InChIKey of 2-[4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
The InChIKey is YMGNLWHHKRSKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4/c26-23-11-10-20(19-8-6-17(7-9-19)14-24(28)29)22-15-27(13-12-21(22)23)25(30)31-16-18-4-2-1-3-5-18/h1-11H,12-16H2,(H,28,29).
What are the key properties of 2-[4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
2-[4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid has a molecular weight of 419.45 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid is sourced from PubChem (CID 71612350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).