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

C28H27ClFNO4 — CID 71610610

IUPAC2-[3-[5-chloro-2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(Cl)c2c1CN(C(=O)CCCc1ccccc1F)CC2
InChIInChI=1S/C28H27ClFNO4/c1-35-26-12-9-18(16-28(33)34)15-22(26)20-10-11-24(29)21-13-14-31(17-23(20)21)27(32)8-4-6-19-5-2-3-7-25(19)30/h2-3,5,7,9-12,15H,4,6,8,13-14,16-17H2,1H3,(H,33,34)
InChIKeyZJKKZDNTXATPNK-UHFFFAOYSA-N
MW495.98 g/mol
LogP5.69
Rot. Bonds8

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

2-[3-[5-chloro-2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71610610) has the molecular formula C28H27ClFNO4 and a molecular weight of 495.98 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-chloro-2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
PubChem CID71610610
Molecular FormulaC28H27ClFNO4
Molecular Weight495.98 g/mol
Exact Mass495.16
IUPAC Name2-[3-[5-chloro-2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(Cl)c2c1CN(C(=O)CCCc1ccccc1F)CC2
InChIInChI=1S/C28H27ClFNO4/c1-35-26-12-9-18(16-28(33)34)15-22(26)20-10-11-24(29)21-13-14-31(17-23(20)21)27(32)8-4-6-19-5-2-3-7-25(19)30/h2-3,5,7,9-12,15H,4,6,8,13-14,16-17H2,1H3,(H,33,34)
InChIKeyZJKKZDNTXATPNK-UHFFFAOYSA-N
XLogP5.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.98
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-[5-chloro-2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2''-(((Benzyloxycarbonyl)(ethyl)amino)methyl)-4''-fluoro-6-methoxybiphenyl-3-yl)acetic acid
CID 44158825
(2'-{[(3,5-Dichloro-benzyloxycarbonyl)-ethyl-amino]-methyl}-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid
CID 44159650
(2'-{[(2-Chloro-benzyloxycarbonyl)-ethyl-amino]-methyl}-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid
CID 44159769
2-[3-[2-[[(4-Chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 44159772
2-[3-[2-[[(3-Chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 44159773
2-[3-[2-[2-(3,4-dihydro-1H-isochromen-4-yl)acetyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-propan-2-yloxyphenyl]acetic acid
CID 89648527
2-[4-(2,2-difluoroethoxy)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 89648587
2-[4-(cyclopropylmethoxy)-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 89648728
2-[4-[5-fluoro-2-(4-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-3-methoxyphenyl]acetic acid
CID 89648864
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid
CID 89648886
2-[4-[5-fluoro-2-[3-(2-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-3-methoxyphenyl]acetic acid
CID 89648905
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)-4-(2-methoxyethoxy)phenyl]acetic acid
CID 89648946

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[5-chloro-2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 71610610) is 2-[3-[5-chloro-2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-chloro-2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-chloro-2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(Cl)c2c1CN(C(=O)CCCc1ccccc1F)CC2.
What is the InChIKey of 2-[3-[5-chloro-2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is ZJKKZDNTXATPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFNO4/c1-35-26-12-9-18(16-28(33)34)15-22(26)20-10-11-24(29)21-13-14-31(17-23(20)21)27(32)8-4-6-19-5-2-3-7-25(19)30/h2-3,5,7,9-12,15H,4,6,8,13-14,16-17H2,1H3,(H,33,34).
What are the key properties of 2-[3-[5-chloro-2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
2-[3-[5-chloro-2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 495.98 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-chloro-2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71610610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).