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

C25H22FNO4 — CID 71611970

IUPAC2-[4-fluoro-3-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(F)c(-c2cccc3c2CN(C(=O)OCc2ccccc2)CC3)c1
InChIInChI=1S/C25H22FNO4/c26-23-10-9-18(14-24(28)29)13-21(23)20-8-4-7-19-11-12-27(15-22(19)20)25(30)31-16-17-5-2-1-3-6-17/h1-10,13H,11-12,14-16H2,(H,28,29)
InChIKeyATVQOIGBXSDAFS-UHFFFAOYSA-N
MW419.45 g/mol
LogP4.81
Rot. Bonds5

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

2-[4-fluoro-3-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid (PubChem CID 71611970) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-[4-fluoro-3-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
PubChem CID71611970
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name2-[4-fluoro-3-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(F)c(-c2cccc3c2CN(C(=O)OCc2ccccc2)CC3)c1
InChIInChI=1S/C25H22FNO4/c26-23-10-9-18(14-24(28)29)13-21(23)20-8-4-7-19-11-12-27(15-22(19)20)25(30)31-16-17-5-2-1-3-6-17/h1-10,13H,11-12,14-16H2,(H,28,29)
InChIKeyATVQOIGBXSDAFS-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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Related Compounds

2-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 44205720
2-[4-(2,2-difluoroethoxy)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 89648587
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid
CID 89648886
2-[3-[8-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid
CID 71611000
2-[3-[8-fluoro-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-4-methoxyphenyl]acetic acid
CID 71611129
2-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611133
2-[3-[5-fluoro-2-[(3S)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611274
2-[3-[5-fluoro-2-(2-methyl-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611275
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid
CID 71611689
2-[4-chloro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611690
2-[4-fluoro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611691
2-[2-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611692

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-fluoro-3-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid (CID 71611970) is 2-[4-fluoro-3-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-fluoro-3-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-fluoro-3-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid is O=C(O)Cc1ccc(F)c(-c2cccc3c2CN(C(=O)OCc2ccccc2)CC3)c1.
What is the InChIKey of 2-[4-fluoro-3-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
The InChIKey is ATVQOIGBXSDAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4/c26-23-10-9-18(14-24(28)29)13-21(23)20-8-4-7-19-11-12-27(15-22(19)20)25(30)31-16-17-5-2-1-3-6-17/h1-10,13H,11-12,14-16H2,(H,28,29).
What are the key properties of 2-[4-fluoro-3-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
2-[4-fluoro-3-(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-fluoro-3-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid is sourced from PubChem (CID 71611970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).