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

C24H20FNO5 — CID 66654164

IUPAC2-[4-fluoro-2-(2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)cc1C1c2ccccc2CCN1C(=O)Oc1ccccc1
InChIInChI=1S/C24H20FNO5/c25-17-10-11-21(30-15-22(27)28)20(14-17)23-19-9-5-4-6-16(19)12-13-26(23)24(29)31-18-7-2-1-3-8-18/h1-11,14,23H,12-13,15H2,(H,27,28)
InChIKeyQXNXQQDMDNMUSR-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.44
Rot. Bonds5

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

2-[4-fluoro-2-(2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid (PubChem CID 66654164) has the molecular formula C24H20FNO5 and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-[4-fluoro-2-(2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-2-(2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
PubChem CID66654164
Molecular FormulaC24H20FNO5
Molecular Weight421.42 g/mol
Exact Mass421.13
IUPAC Name2-[4-fluoro-2-(2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)cc1C1c2ccccc2CCN1C(=O)Oc1ccccc1
InChIInChI=1S/C24H20FNO5/c25-17-10-11-21(30-15-22(27)28)20(14-17)23-19-9-5-4-6-16(19)12-13-26(23)24(29)31-18-7-2-1-3-8-18/h1-11,14,23H,12-13,15H2,(H,27,28)
InChIKeyQXNXQQDMDNMUSR-UHFFFAOYSA-N
XLogP4.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-fluoro-2-(2-phenoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387502
2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 56599074
2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid
CID 87091715
2-[4-chloro-2-[2-[(4-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654139
2-[4-fluoro-2-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66653947
1-[2-(carboxymethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66654330
ethyl 2-[2-[2-(2-bromoacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetate
CID 66654190
2-[2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 56597552
1-[5-carbamoyl-2-(carboxymethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 141315170
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-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654621

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-fluoro-2-(2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid (CID 66654164) is 2-[4-fluoro-2-(2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-fluoro-2-(2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-fluoro-2-(2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid is O=C(O)COc1ccc(F)cc1C1c2ccccc2CCN1C(=O)Oc1ccccc1.
What is the InChIKey of 2-[4-fluoro-2-(2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
The InChIKey is QXNXQQDMDNMUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO5/c25-17-10-11-21(30-15-22(27)28)20(14-17)23-19-9-5-4-6-16(19)12-13-26(23)24(29)31-18-7-2-1-3-8-18/h1-11,14,23H,12-13,15H2,(H,27,28).
What are the key properties of 2-[4-fluoro-2-(2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
2-[4-fluoro-2-(2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid has a molecular weight of 421.42 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(2-phenoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid is sourced from PubChem (CID 66654164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).