2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid

C27H27NO7S — CID 66653892

IUPAC2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(OCC(=O)O)c(C2c3ccccc3CCN2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C27H27NO7S/c1-2-36(32,33)21-12-13-24(34-18-25(29)30)23(16-21)26-22-11-7-6-10-20(22)14-15-28(26)27(31)35-17-19-8-4-3-5-9-19/h3-13,16,26H,2,14-15,17-18H2,1H3,(H,29,30)
InChIKeyJPJMIBPIUPXETF-UHFFFAOYSA-N
MW509.58 g/mol
LogP4.23
Rot. Bonds8

About 2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid

2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid (PubChem CID 66653892) has the molecular formula C27H27NO7S and a molecular weight of 509.58 g/mol. Its IUPAC name is 2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
PubChem CID66653892
Molecular FormulaC27H27NO7S
Molecular Weight509.58 g/mol
Exact Mass509.15
IUPAC Name2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(OCC(=O)O)c(C2c3ccccc3CCN2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C27H27NO7S/c1-2-36(32,33)21-12-13-24(34-18-25(29)30)23(16-21)26-22-11-7-6-10-20(22)14-15-28(26)27(31)35-17-19-8-4-3-5-9-19/h3-13,16,26H,2,14-15,17-18H2,1H3,(H,29,30)
InChIKeyJPJMIBPIUPXETF-UHFFFAOYSA-N
XLogP4.23
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 56597552
2-[4-chloro-2-[2-[(4-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654139
benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 123173361
2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387594
2-[4-chloro-2-[(1S)-2-[(2,5-dimethylpyrazol-3-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654575
benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122204910
1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 141315170
2-[4-fluoro-2-(2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 66654164
1-[2-(carboxymethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66654330
2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
CID 66654165
benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166559307
ethyl 1-(2,5-dihydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15113402

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid (CID 66653892) is 2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid is CCS(=O)(=O)c1ccc(OCC(=O)O)c(C2c3ccccc3CCN2C(=O)OCc2ccccc2)c1.
What is the InChIKey of 2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
The InChIKey is JPJMIBPIUPXETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO7S/c1-2-36(32,33)21-12-13-24(34-18-25(29)30)23(16-21)26-22-11-7-6-10-20(22)14-15-28(26)27(31)35-17-19-8-4-3-5-9-19/h3-13,16,26H,2,14-15,17-18H2,1H3,(H,29,30).
What are the key properties of 2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid has a molecular weight of 509.58 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid is sourced from PubChem (CID 66653892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).