[4-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]phenyl] 2,2-dimethylpropanoate

C22H22N2O5 — CID 54717945

IUPAC[4-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]phenyl] 2,2-dimethylpropanoate
SMILESCn1c(=O)c(C(=O)Nc2ccc(OC(=O)C(C)(C)C)cc2)c(O)c2ccccc21
InChIInChI=1S/C22H22N2O5/c1-22(2,3)21(28)29-14-11-9-13(10-12-14)23-19(26)17-18(25)15-7-5-6-8-16(15)24(4)20(17)27/h5-12,25H,1-4H3,(H,23,26)
InChIKeyIMPVUVWGFWWATR-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.45
Rot. Bonds3

About [4-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]phenyl] 2,2-dimethylpropanoate

[4-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]phenyl] 2,2-dimethylpropanoate (PubChem CID 54717945) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [4-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]phenyl] 2,2-dimethylpropanoate
PubChem CID54717945
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[4-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]phenyl] 2,2-dimethylpropanoate
SMILESCn1c(=O)c(C(=O)Nc2ccc(OC(=O)C(C)(C)C)cc2)c(O)c2ccccc21
InChIInChI=1S/C22H22N2O5/c1-22(2,3)21(28)29-14-11-9-13(10-12-14)23-19(26)17-18(25)15-7-5-6-8-16(15)24(4)20(17)27/h5-12,25H,1-4H3,(H,23,26)
InChIKeyIMPVUVWGFWWATR-UHFFFAOYSA-N
XLogP3.45
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 54676449
4-hydroxy-1-methyl-2-oxo-N-(4-propoxyphenyl)quinoline-3-carboxamide
CID 54677084
4-hydroxy-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 54676662
4-hydroxy-2-oxo-N-(4-propoxyphenyl)-1-propylquinoline-3-carboxamide
CID 54696047
6-chloro-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 54717880
N-(4-ethoxyphenyl)-1-heptyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54681664
1-butyl-4-hydroxy-2-oxo-N-(4-propoxyphenyl)quinoline-3-carboxamide
CID 54686346
3-acetyl-4-hydroxy-1-methylquinolin-2-one
CID 54697138
4-hydroxy-1-methyl-2-oxo-N-(2-sulfamoylphenyl)quinoline-3-carboxamide
CID 54676685
ethyl 2-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]benzoate
CID 54688157
(2S)-2-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]propanoic acid
CID 54681675
1-(2,2-dimethylpropyl)-4-hydroxy-N-(4-iodophenyl)-2-oxoquinoline-3-carboxamide
CID 54693217

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]phenyl] 2,2-dimethylpropanoate (CID 54717945) is [4-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]phenyl] 2,2-dimethylpropanoate is Cn1c(=O)c(C(=O)Nc2ccc(OC(=O)C(C)(C)C)cc2)c(O)c2ccccc21.
What is the InChIKey of [4-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]phenyl] 2,2-dimethylpropanoate?
The InChIKey is IMPVUVWGFWWATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-22(2,3)21(28)29-14-11-9-13(10-12-14)23-19(26)17-18(25)15-7-5-6-8-16(15)24(4)20(17)27/h5-12,25H,1-4H3,(H,23,26).
What are the key properties of [4-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]phenyl] 2,2-dimethylpropanoate?
[4-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]phenyl] 2,2-dimethylpropanoate has a molecular weight of 394.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 54717945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).