2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid

C19H13F3N2O5 — CID 68784482

IUPAC2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(C(F)(F)F)c2cc(Oc3ccccc3)ccc2c1O
InChIInChI=1S/C19H13F3N2O5/c20-19(21,22)17-13-8-11(29-10-4-2-1-3-5-10)6-7-12(13)16(27)15(24-17)18(28)23-9-14(25)26/h1-8,27H,9H2,(H,23,28)(H,25,26)
InChIKeyRTEYUUJRRGNQKX-UHFFFAOYSA-N
MW406.32 g/mol
LogP3.57
Rot. Bonds5

About 2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 68784482) has the molecular formula C19H13F3N2O5 and a molecular weight of 406.32 g/mol. Its IUPAC name is 2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid
PubChem CID68784482
Molecular FormulaC19H13F3N2O5
Molecular Weight406.32 g/mol
Exact Mass406.08
IUPAC Name2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(C(F)(F)F)c2cc(Oc3ccccc3)ccc2c1O
InChIInChI=1S/C19H13F3N2O5/c20-19(21,22)17-13-8-11(29-10-4-2-1-3-5-10)6-7-12(13)16(27)15(24-17)18(28)23-9-14(25)26/h1-8,27H,9H2,(H,23,28)(H,25,26)
InChIKeyRTEYUUJRRGNQKX-UHFFFAOYSA-N
XLogP3.57
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11177126
2-[(1-cyclopropyl-4-hydroxy-6-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 156786200
2-[[1-chloro-4-hydroxy-6-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11429571
2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11348825
2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid
CID 11165097
2-[[1-(3-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11222006
methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate
CID 166010194
(2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 72948837
2-[[6-[4-(4-fluorophenoxy)phenoxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 57423251
2-[[7-(4-cyanophenoxy)-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
CID 174353370
2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 70806926
2-[(1-anilino-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-6-pyridin-3-yloxyisoquinoline-3-carbonyl)amino]acetic acid
CID 69177064

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid (CID 68784482) is 2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1nc(C(F)(F)F)c2cc(Oc3ccccc3)ccc2c1O.
What is the InChIKey of 2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is RTEYUUJRRGNQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O5/c20-19(21,22)17-13-8-11(29-10-4-2-1-3-5-10)6-7-12(13)16(27)15(24-17)18(28)23-9-14(25)26/h1-8,27H,9H2,(H,23,28)(H,25,26).
What are the key properties of 2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 406.32 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 68784482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).