8-[4-[(5-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid

C24H25ClN2O6 — CID 54731765

IUPAC8-[4-[(5-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid
SMILESO=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)c3c(Cl)cccc3[nH]c2=O)cc1
InChIInChI=1S/C24H25ClN2O6/c25-17-7-6-8-18-20(17)22(30)21(24(32)27-18)23(31)26-15-10-12-16(13-11-15)33-14-5-3-1-2-4-9-19(28)29/h6-8,10-13H,1-5,9,14H2,(H,26,31)(H,28,29)(H2,27,30,32)
InChIKeyBCEFOWAVZYKANB-UHFFFAOYSA-N
MW472.93 g/mol
LogP4.94
Rot. Bonds11

About 8-[4-[(5-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid

8-[4-[(5-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid (PubChem CID 54731765) has the molecular formula C24H25ClN2O6 and a molecular weight of 472.93 g/mol. Its IUPAC name is 8-[4-[(5-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid.

Molecular Properties

Compound Name8-[4-[(5-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid
PubChem CID54731765
Molecular FormulaC24H25ClN2O6
Molecular Weight472.93 g/mol
Exact Mass472.14
IUPAC Name8-[4-[(5-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid
SMILESO=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)c3c(Cl)cccc3[nH]c2=O)cc1
InChIInChI=1S/C24H25ClN2O6/c25-17-7-6-8-18-20(17)22(30)21(24(32)27-18)23(31)26-15-10-12-16(13-11-15)33-14-5-3-1-2-4-9-19(28)29/h6-8,10-13H,1-5,9,14H2,(H,26,31)(H,28,29)(H2,27,30,32)
InChIKeyBCEFOWAVZYKANB-UHFFFAOYSA-N
XLogP4.94
TPSA128.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[4-[(5-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid with MolForge

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Related Compounds

7-chloro-4-hydroxy-3-(4-phenoxyphenyl)-2(1H)-Quinolinone
CID 54679302
4-Chloro-2-{[(4-methoxyphenyl)acetyl]amino}benzoic acid
CID 839406
2-[3-Chloro-4-(2-chloro-6-fluoro-benzyloxy)-phenylcarbamoyl]-cyclopent-1-enecarboxylic acid
CID 21084741
3-(3-benzyloxyphenyl)-7-chloro-4-hydroxy-2(1H)-quinolone
CID 54684562
7-Chloro-4-hydroxy-3-(4-methoxyphenyl)quinolin-2(1H)-one
CID 54710481
7-chloro-4-hydroxy-3-[3-(2-methylprop-2-enoxy)phenyl]-1H-quinolin-2-one
CID 54710924
3-(3-methoxyphenyl)prop-2-ynyl 7-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
CID 54735337
5-Chloro-2-[(3-octoxybenzoyl)amino]benzoic acid
CID 91970411
4-[3-Chloro-4-(2-chloro-6-fluoro-benzyloxy)-phenylcarbamoyl]-2,5-dihydro-furan-3-carboxylic acid
CID 44403188
7-chloro-3-[3-(cyclopropylmethoxy)phenyl]-4-hydroxy-1H-quinolin-2-one
CID 54711211
5,7-dichloro-4-hydroxy-3-(4-methoxyphenyl)-1H-quinolin-2-one
CID 54713050
8-{4-[(7-Cyano-4-hydroxy-2-oxo-1,2-dihydro-quinoline-3-carbonyl)-amino]-phenoxy}-octanoic acid
CID 54731758

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(5-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid?
The IUPAC name of 8-[4-[(5-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid (CID 54731765) is 8-[4-[(5-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid.
What is the SMILES notation for 8-[4-[(5-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid?
The canonical SMILES for 8-[4-[(5-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid is O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)c3c(Cl)cccc3[nH]c2=O)cc1.
What is the InChIKey of 8-[4-[(5-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid?
The InChIKey is BCEFOWAVZYKANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O6/c25-17-7-6-8-18-20(17)22(30)21(24(32)27-18)23(31)26-15-10-12-16(13-11-15)33-14-5-3-1-2-4-9-19(28)29/h6-8,10-13H,1-5,9,14H2,(H,26,31)(H,28,29)(H2,27,30,32).
What are the key properties of 8-[4-[(5-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid?
8-[4-[(5-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid has a molecular weight of 472.93 g/mol, XLogP of 4.94, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(5-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]octanoic acid is sourced from PubChem (CID 54731765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).