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

C25H22FNO4 — CID 71612101

IUPAC2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C25H22FNO4/c26-23-11-10-20(19-9-5-4-8-18(19)14-24(28)29)22-15-27(13-12-21(22)23)25(30)31-16-17-6-2-1-3-7-17/h1-11H,12-16H2,(H,28,29)
InChIKeyLQLODGVSRCCMCW-UHFFFAOYSA-N
MW419.45 g/mol
LogP4.81
Rot. Bonds5

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

2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid (PubChem CID 71612101) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
PubChem CID71612101
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C25H22FNO4/c26-23-11-10-20(19-9-5-4-8-18(19)14-24(28)29)22-15-27(13-12-21(22)23)25(30)31-16-17-6-2-1-3-7-17/h1-11H,12-16H2,(H,28,29)
InChIKeyLQLODGVSRCCMCW-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

benzyl 8-[3-chloro-4-(2-ethoxy-2-oxoethyl)phenyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126597205
2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-(trifluoromethyl)phenyl]acetic acid
CID 126597323
benzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167735422
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
2-[4-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-3-propan-2-yloxyphenyl]acetic acid
CID 126597292
benzyl 5-[2-(aminomethyl)phenyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 164721039
2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11501456
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 101463739
2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid
CID 126597355
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
The IUPAC name of 2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid (CID 71612101) is 2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid is O=C(O)Cc1ccccc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of 2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
The InChIKey is LQLODGVSRCCMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4/c26-23-11-10-20(19-9-5-4-8-18(19)14-24(28)29)22-15-27(13-12-21(22)23)25(30)31-16-17-6-2-1-3-7-17/h1-11H,12-16H2,(H,28,29).
What are the key properties of 2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
2-[2-(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-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid is sourced from PubChem (CID 71612101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).