2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C25H20ClF2NO6 — CID 118387628

IUPAC2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1OC(=O)OCc1cccc(F)c1F
InChIInChI=1S/C25H20ClF2NO6/c26-17-8-9-21(33-14-22(30)31)19(12-17)24-18-6-2-1-4-15(18)10-11-29(24)35-25(32)34-13-16-5-3-7-20(27)23(16)28/h1-9,12,24H,10-11,13-14H2,(H,30,31)
InChIKeyJDSVINRJZBLEGX-UHFFFAOYSA-N
MW503.89 g/mol
LogP5.30
Rot. Bonds7

About 2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 118387628) has the molecular formula C25H20ClF2NO6 and a molecular weight of 503.89 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID118387628
Molecular FormulaC25H20ClF2NO6
Molecular Weight503.89 g/mol
Exact Mass503.09
IUPAC Name2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1OC(=O)OCc1cccc(F)c1F
InChIInChI=1S/C25H20ClF2NO6/c26-17-8-9-21(33-14-22(30)31)19(12-17)24-18-6-2-1-4-15(18)10-11-29(24)35-25(32)34-13-16-5-3-7-20(27)23(16)28/h1-9,12,24H,10-11,13-14H2,(H,30,31)
InChIKeyJDSVINRJZBLEGX-UHFFFAOYSA-N
XLogP5.30
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.89
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-2-[2-[(2-fluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387435
2-[4-chloro-2-[2-[(2-chlorophenyl)methoxycarbonyloxy]-5-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387643
2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387510
2-[4,5-difluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387466
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-[(1S)-6-fluoro-2-[2-(3-fluorophenyl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387358
2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387594
2-[3-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387449
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-chloro-2-[(1S)-5,6-difluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387705
2-[4-fluoro-2-(2-phenoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387502
1-[2-(carboxymethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66654330

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 118387628) is 2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1OC(=O)OCc1cccc(F)c1F.
What is the InChIKey of 2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is JDSVINRJZBLEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2NO6/c26-17-8-9-21(33-14-22(30)31)19(12-17)24-18-6-2-1-4-15(18)10-11-29(24)35-25(32)34-13-16-5-3-7-20(27)23(16)28/h1-9,12,24H,10-11,13-14H2,(H,30,31).
What are the key properties of 2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 503.89 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 118387628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).