2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid

C24H17FN2O6 — CID 57423251

IUPAC2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2ccc(Oc3ccc(Oc4ccc(F)cc4)cc3)cc2c1O
InChIInChI=1S/C24H17FN2O6/c25-15-2-5-16(6-3-15)32-17-7-9-18(10-8-17)33-19-4-1-14-12-26-22(23(30)20(14)11-19)24(31)27-13-21(28)29/h1-12,30H,13H2,(H,27,31)(H,28,29)
InChIKeyQRZXFEZQKOCZMX-UHFFFAOYSA-N
MW448.41 g/mol
LogP4.48
Rot. Bonds7

About 2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid

2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 57423251) has the molecular formula C24H17FN2O6 and a molecular weight of 448.41 g/mol. Its IUPAC name is 2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID57423251
Molecular FormulaC24H17FN2O6
Molecular Weight448.41 g/mol
Exact Mass448.11
IUPAC Name2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc2ccc(Oc3ccc(Oc4ccc(F)cc4)cc3)cc2c1O
InChIInChI=1S/C24H17FN2O6/c25-15-2-5-16(6-3-15)32-17-7-9-18(10-8-17)33-19-4-1-14-12-26-22(23(30)20(14)11-19)24(31)27-13-21(28)29/h1-12,30H,13H2,(H,27,31)(H,28,29)
InChIKeyQRZXFEZQKOCZMX-UHFFFAOYSA-N
XLogP4.48
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[6-(3,4-difluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;2-[[4-hydroxy-7-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]acetic acid
CID 69302825
2-[[7-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11269324
2-[(1-anilino-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-6-pyridin-3-yloxyisoquinoline-3-carbonyl)amino]acetic acid
CID 69177064
1-bromo-7-fluoro-4-hydroxy-2H-isoquinolin-3-one;2-[(6-bromo-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 174562136
2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784307
2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11348825
2-amino-3-[7-(4-fluorophenoxy)-4-hydroxyisoquinolin-3-yl]-3-oxopropanoic acid
CID 66860563
2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11177126
2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11429571
2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 70806926
2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784482
2-[(7-fluoroisoquinoline-1-carbonyl)amino]acetic acid
CID 82571590

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (CID 57423251) is 2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ncc2ccc(Oc3ccc(Oc4ccc(F)cc4)cc3)cc2c1O.
What is the InChIKey of 2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is QRZXFEZQKOCZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O6/c25-15-2-5-16(6-3-15)32-17-7-9-18(10-8-17)33-19-4-1-14-12-26-22(23(30)20(14)11-19)24(31)27-13-21(28)29/h1-12,30H,13H2,(H,27,31)(H,28,29).
What are the key properties of 2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 448.41 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 57423251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).