1-(2,2-dimethylpropyl)-4-hydroxy-N-(4-iodophenyl)-2-oxoquinoline-3-carboxamide

C21H21IN2O3 — CID 54693217

IUPAC1-(2,2-dimethylpropyl)-4-hydroxy-N-(4-iodophenyl)-2-oxoquinoline-3-carboxamide
SMILESCC(C)(C)Cn1c(=O)c(C(=O)Nc2ccc(I)cc2)c(O)c2ccccc21
InChIInChI=1S/C21H21IN2O3/c1-21(2,3)12-24-16-7-5-4-6-15(16)18(25)17(20(24)27)19(26)23-14-10-8-13(22)9-11-14/h4-11,25H,12H2,1-3H3,(H,23,26)
InChIKeySHMLGGSABYBSMM-UHFFFAOYSA-N
MW476.31 g/mol
LogP4.61
Rot. Bonds3

About 1-(2,2-dimethylpropyl)-4-hydroxy-N-(4-iodophenyl)-2-oxoquinoline-3-carboxamide

1-(2,2-dimethylpropyl)-4-hydroxy-N-(4-iodophenyl)-2-oxoquinoline-3-carboxamide (PubChem CID 54693217) has the molecular formula C21H21IN2O3 and a molecular weight of 476.31 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-hydroxy-N-(4-iodophenyl)-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4-hydroxy-N-(4-iodophenyl)-2-oxoquinoline-3-carboxamide
PubChem CID54693217
Molecular FormulaC21H21IN2O3
Molecular Weight476.31 g/mol
Exact Mass476.06
IUPAC Name1-(2,2-dimethylpropyl)-4-hydroxy-N-(4-iodophenyl)-2-oxoquinoline-3-carboxamide
SMILESCC(C)(C)Cn1c(=O)c(C(=O)Nc2ccc(I)cc2)c(O)c2ccccc21
InChIInChI=1S/C21H21IN2O3/c1-21(2,3)12-24-16-7-5-4-6-15(16)18(25)17(20(24)27)19(26)23-14-10-8-13(22)9-11-14/h4-11,25H,12H2,1-3H3,(H,23,26)
InChIKeySHMLGGSABYBSMM-UHFFFAOYSA-N
XLogP4.61
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.31
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(1-ethyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
CID 54679619
4-hydroxy-2-oxo-N-(4-propoxyphenyl)-1-propylquinoline-3-carboxamide
CID 54696047
4-hydroxy-1-(2-methylpropyl)-2-oxo-N-pyridin-4-ylquinoline-3-carboxamide
CID 54676097
N-(4-fluorophenyl)-1-heptyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54680778
N-(3,4-dimethylphenyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 54680049
4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 54676449
4-hydroxy-N-(2-methylphenyl)-2-oxo-1-propylquinoline-3-carboxamide
CID 54684059
N-(2,6-dimethyl-4-pyridinyl)-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54698889
1-butyl-4-hydroxy-2-oxo-N-(4-propoxyphenyl)quinoline-3-carboxamide
CID 54686346
N-(4-ethoxyphenyl)-1-heptyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54681664
1-ethyl-N-(3-fluorophenyl)-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54678823
ethyl 4-[(4-hydroxy-2-oxo-1-pentylquinoline-3-carbonyl)amino]benzoate
CID 54676600

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-4-hydroxy-N-(4-iodophenyl)-2-oxoquinoline-3-carboxamide?
The IUPAC name of 1-(2,2-dimethylpropyl)-4-hydroxy-N-(4-iodophenyl)-2-oxoquinoline-3-carboxamide (CID 54693217) is 1-(2,2-dimethylpropyl)-4-hydroxy-N-(4-iodophenyl)-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-hydroxy-N-(4-iodophenyl)-2-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4-hydroxy-N-(4-iodophenyl)-2-oxoquinoline-3-carboxamide is CC(C)(C)Cn1c(=O)c(C(=O)Nc2ccc(I)cc2)c(O)c2ccccc21.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4-hydroxy-N-(4-iodophenyl)-2-oxoquinoline-3-carboxamide?
The InChIKey is SHMLGGSABYBSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN2O3/c1-21(2,3)12-24-16-7-5-4-6-15(16)18(25)17(20(24)27)19(26)23-14-10-8-13(22)9-11-14/h4-11,25H,12H2,1-3H3,(H,23,26).
What are the key properties of 1-(2,2-dimethylpropyl)-4-hydroxy-N-(4-iodophenyl)-2-oxoquinoline-3-carboxamide?
1-(2,2-dimethylpropyl)-4-hydroxy-N-(4-iodophenyl)-2-oxoquinoline-3-carboxamide has a molecular weight of 476.31 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-4-hydroxy-N-(4-iodophenyl)-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 54693217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).