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

C26H25NO6 — CID 118387594

IUPAC2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(C2c3ccccc3CCN2OC(=O)OCc2ccccc2)c1
InChIInChI=1S/C26H25NO6/c1-18-11-12-23(31-17-24(28)29)22(15-18)25-21-10-6-5-9-20(21)13-14-27(25)33-26(30)32-16-19-7-3-2-4-8-19/h2-12,15,25H,13-14,16-17H2,1H3,(H,28,29)
InChIKeyYLHPMFFPQLRSMZ-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.67
Rot. Bonds7

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

2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid (PubChem CID 118387594) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
PubChem CID118387594
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(C2c3ccccc3CCN2OC(=O)OCc2ccccc2)c1
InChIInChI=1S/C26H25NO6/c1-18-11-12-23(31-17-24(28)29)22(15-18)25-21-10-6-5-9-20(21)13-14-27(25)33-26(30)32-16-19-7-3-2-4-8-19/h2-12,15,25H,13-14,16-17H2,1H3,(H,28,29)
InChIKeyYLHPMFFPQLRSMZ-UHFFFAOYSA-N
XLogP4.67
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4,5-difluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387466
2-[3-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387449
2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid
CID 118387641
2-[4-chloro-2-[2-[(2-fluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387435
2-[4-chloro-2-[(1S)-2-[(4-methyl-1,2-oxazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387669
2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387628
2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387510
2-[4-fluoro-2-(2-phenoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387502
2-[4-cyano-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387524
2-[4-chloro-2-[(1S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387685
2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 66653892
2-[2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 56597552

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid (CID 118387594) is 2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid is Cc1ccc(OCC(=O)O)c(C2c3ccccc3CCN2OC(=O)OCc2ccccc2)c1.
What is the InChIKey of 2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
The InChIKey is YLHPMFFPQLRSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-18-11-12-23(31-17-24(28)29)22(15-18)25-21-10-6-5-9-20(21)13-14-27(25)33-26(30)32-16-19-7-3-2-4-8-19/h2-12,15,25H,13-14,16-17H2,1H3,(H,28,29).
What are the key properties of 2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid has a molecular weight of 447.49 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid is sourced from PubChem (CID 118387594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).