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

C25H21ClFNO4 — CID 71611690

IUPAC2-[4-chloro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cl)c(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)c1
InChIInChI=1S/C25H21ClFNO4/c26-22-8-6-17(13-24(29)30)12-20(22)18-7-9-23(27)19-10-11-28(14-21(18)19)25(31)32-15-16-4-2-1-3-5-16/h1-9,12H,10-11,13-15H2,(H,29,30)
InChIKeyJXDRKSCLVBTPBR-UHFFFAOYSA-N
MW453.90 g/mol
LogP5.47
Rot. Bonds5

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

2-[4-chloro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid (PubChem CID 71611690) has the molecular formula C25H21ClFNO4 and a molecular weight of 453.90 g/mol. Its IUPAC name is 2-[4-chloro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
PubChem CID71611690
Molecular FormulaC25H21ClFNO4
Molecular Weight453.90 g/mol
Exact Mass453.11
IUPAC Name2-[4-chloro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cl)c(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)c1
InChIInChI=1S/C25H21ClFNO4/c26-22-8-6-17(13-24(29)30)12-20(22)18-7-9-23(27)19-10-11-28(14-21(18)19)25(31)32-15-16-4-2-1-3-5-16/h1-9,12H,10-11,13-15H2,(H,29,30)
InChIKeyJXDRKSCLVBTPBR-UHFFFAOYSA-N
XLogP5.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.90
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[3-[5-chloro-2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71610610
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-methylphenyl]acetic acid
CID 71611689
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
2-[2-fluoro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611693
2-[3-fluoro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611831
2-[2-fluoro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611833
2-[3-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611835
2-[4-fluoro-3-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611970
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71611971
2-[4-chloro-3-[5-fluoro-2-[(1R,2R)-2-phenylcyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 71612099
2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71612101

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-chloro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid (CID 71611690) is 2-[4-chloro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid is O=C(O)Cc1ccc(Cl)c(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)c1.
What is the InChIKey of 2-[4-chloro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
The InChIKey is JXDRKSCLVBTPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO4/c26-22-8-6-17(13-24(29)30)12-20(22)18-7-9-23(27)19-10-11-28(14-21(18)19)25(31)32-15-16-4-2-1-3-5-16/h1-9,12H,10-11,13-15H2,(H,29,30).
What are the key properties of 2-[4-chloro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
2-[4-chloro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid has a molecular weight of 453.90 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid is sourced from PubChem (CID 71611690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).