8-[4-[(7-cyano-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid

C25H25N3O6 — CID 54731758

IUPAC8-[4-[(7-cyano-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid
SMILESN#Cc1ccc2c(O)c(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C25H25N3O6/c26-15-16-7-12-19-20(14-16)28-25(33)22(23(19)31)24(32)27-17-8-10-18(11-9-17)34-13-5-3-1-2-4-6-21(29)30/h7-12,14H,1-6,13H2,(H,27,32)(H,29,30)(H2,28,31,33)
InChIKeyYLOUXWDWVIVUCW-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.16
Rot. Bonds11

About 8-[4-[(7-cyano-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid

8-[4-[(7-cyano-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid (PubChem CID 54731758) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is 8-[4-[(7-cyano-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid.

Molecular Properties

Compound Name8-[4-[(7-cyano-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid
PubChem CID54731758
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name8-[4-[(7-cyano-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid
SMILESN#Cc1ccc2c(O)c(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C25H25N3O6/c26-15-16-7-12-19-20(14-16)28-25(33)22(23(19)31)24(32)27-17-8-10-18(11-9-17)34-13-5-3-1-2-4-6-21(29)30/h7-12,14H,1-6,13H2,(H,27,32)(H,29,30)(H2,28,31,33)
InChIKeyYLOUXWDWVIVUCW-UHFFFAOYSA-N
XLogP4.16
TPSA152.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(7-cyano-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid?
The IUPAC name of 8-[4-[(7-cyano-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid (CID 54731758) is 8-[4-[(7-cyano-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid.
What is the SMILES notation for 8-[4-[(7-cyano-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid?
The canonical SMILES for 8-[4-[(7-cyano-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid is N#Cc1ccc2c(O)c(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)c(=O)[nH]c2c1.
What is the InChIKey of 8-[4-[(7-cyano-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid?
The InChIKey is YLOUXWDWVIVUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6/c26-15-16-7-12-19-20(14-16)28-25(33)22(23(19)31)24(32)27-17-8-10-18(11-9-17)34-13-5-3-1-2-4-6-21(29)30/h7-12,14H,1-6,13H2,(H,27,32)(H,29,30)(H2,28,31,33).
What are the key properties of 8-[4-[(7-cyano-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid?
8-[4-[(7-cyano-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid has a molecular weight of 463.49 g/mol, XLogP of 4.16, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(7-cyano-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid is sourced from PubChem (CID 54731758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).