2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid

C25H23ClN2O4 — CID 66654165

IUPAC2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)NCc1ccccc1
InChIInChI=1S/C25H23ClN2O4/c26-19-10-11-22(32-16-23(29)30)21(14-19)24-20-9-5-4-8-18(20)12-13-28(24)25(31)27-15-17-6-2-1-3-7-17/h1-11,14,24H,12-13,15-16H2,(H,27,31)(H,29,30)
InChIKeyIPWBDWVHFIHGAK-UHFFFAOYSA-N
MW450.92 g/mol
LogP4.66
Rot. Bonds6

About 2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid

2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid (PubChem CID 66654165) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is 2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
PubChem CID66654165
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Name2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)NCc1ccccc1
InChIInChI=1S/C25H23ClN2O4/c26-19-10-11-22(32-16-23(29)30)21(14-19)24-20-9-5-4-8-18(20)12-13-28(24)25(31)27-15-17-6-2-1-3-7-17/h1-11,14,24H,12-13,15-16H2,(H,27,31)(H,29,30)
InChIKeyIPWBDWVHFIHGAK-UHFFFAOYSA-N
XLogP4.66
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(carboxymethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66654330
2-[4-chloro-2-[2-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654621
2-[4-chloro-2-[2-[(4-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654139
2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-1,3-dihydroisoindol-1-yl]phenoxy]acetic acid
CID 66654435
2-[2-[2-[benzyl(methoxy)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid
CID 87091604
benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 123173361
2-[4-chloro-2-[2-[2-[(5-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387704
2-[4-chloro-2-[2-[2-[(2-chloro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387333
2-[4-chloro-2-[2-[3-[3-(trifluoromethyl)phenyl]propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 56598276
2-[4-chloro-2-[2-[2-[(5-fluoro-3-pyridinyl)oxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387315
2-[4-chloro-2-[(1S)-2-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654578
2-[4-chloro-2-[2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387265

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid (CID 66654165) is 2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)NCc1ccccc1.
What is the InChIKey of 2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid?
The InChIKey is IPWBDWVHFIHGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c26-19-10-11-22(32-16-23(29)30)21(14-19)24-20-9-5-4-8-18(20)12-13-28(24)25(31)27-15-17-6-2-1-3-7-17/h1-11,14,24H,12-13,15-16H2,(H,27,31)(H,29,30).
What are the key properties of 2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid?
2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid has a molecular weight of 450.92 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(benzylcarbamoyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-chlorophenoxy]acetic acid is sourced from PubChem (CID 66654165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).