2-[3-[5-fluoro-2-[2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

C28H25F2NO4 — CID 78132873

IUPAC2-[3-[5-fluoro-2-[2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C1CC1c1ccc(F)cc1)CC2
InChIInChI=1S/C28H25F2NO4/c1-35-26-9-2-16(13-27(32)33)12-22(26)19-7-8-25(30)20-10-11-31(15-24(19)20)28(34)23-14-21(23)17-3-5-18(29)6-4-17/h2-9,12,21,23H,10-11,13-15H2,1H3,(H,32,33)
InChIKeyCNPFOABTGYZOGC-UHFFFAOYSA-N
MW477.51 g/mol
LogP4.96
Rot. Bonds6

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

2-[3-[5-fluoro-2-[2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 78132873) has the molecular formula C28H25F2NO4 and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-[2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-fluoro-2-[2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
PubChem CID78132873
Molecular FormulaC28H25F2NO4
Molecular Weight477.51 g/mol
Exact Mass477.18
IUPAC Name2-[3-[5-fluoro-2-[2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C1CC1c1ccc(F)cc1)CC2
InChIInChI=1S/C28H25F2NO4/c1-35-26-9-2-16(13-27(32)33)12-22(26)19-7-8-25(30)20-10-11-31(15-24(19)20)28(34)23-14-21(23)17-3-5-18(29)6-4-17/h2-9,12,21,23H,10-11,13-15H2,1H3,(H,32,33)
InChIKeyCNPFOABTGYZOGC-UHFFFAOYSA-N
XLogP4.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611973
2-[3-[5-fluoro-2-[(4-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611695
ethyl 2-[3-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate
CID 126597252
2-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611133
2-[3-[2-[(2-chlorophenyl)methylcarbamoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611696
2-[3-[5-fluoro-2-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71610876
2-[3-[5-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71612599
2-[3-[5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 126597273
2-[3-[4-fluoro-2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]phenyl]-4-methoxyphenyl]acetic acid
CID 66892251
2-[3-(2-fluoro-5-methoxyphenyl)-4-methoxyphenyl]acetic acid
CID 176513629
2-[4-ethoxy-3-[5-fluoro-2-(2-methylpropoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 126597290
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 55472409

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-fluoro-2-[2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[5-fluoro-2-[2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 78132873) is 2-[3-[5-fluoro-2-[2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-fluoro-2-[2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-fluoro-2-[2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C1CC1c1ccc(F)cc1)CC2.
What is the InChIKey of 2-[3-[5-fluoro-2-[2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is CNPFOABTGYZOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2NO4/c1-35-26-9-2-16(13-27(32)33)12-22(26)19-7-8-25(30)20-10-11-31(15-24(19)20)28(34)23-14-21(23)17-3-5-18(29)6-4-17/h2-9,12,21,23H,10-11,13-15H2,1H3,(H,32,33).
What are the key properties of 2-[3-[5-fluoro-2-[2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
2-[3-[5-fluoro-2-[2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 477.51 g/mol, XLogP of 4.96, 6 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-[2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 78132873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).