5-ethyl-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-6-iodo-4-oxoquinoline-3-carboxylic acid

C18H22INO4 — CID 68761228

IUPAC5-ethyl-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-6-iodo-4-oxoquinoline-3-carboxylic acid
SMILESCCc1c(I)ccc2c1c(=O)c(C(=O)O)cn2C(CO)C(C)(C)C
InChIInChI=1S/C18H22INO4/c1-5-10-12(19)6-7-13-15(10)16(22)11(17(23)24)8-20(13)14(9-21)18(2,3)4/h6-8,14,21H,5,9H2,1-4H3,(H,23,24)
InChIKeyKYCBQNRSOFNFAP-UHFFFAOYSA-N
MW443.28 g/mol
LogP3.45
Rot. Bonds4

About 5-ethyl-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-6-iodo-4-oxoquinoline-3-carboxylic acid

5-ethyl-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-6-iodo-4-oxoquinoline-3-carboxylic acid (PubChem CID 68761228) has the molecular formula C18H22INO4 and a molecular weight of 443.28 g/mol. Its IUPAC name is 5-ethyl-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-6-iodo-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-6-iodo-4-oxoquinoline-3-carboxylic acid
PubChem CID68761228
Molecular FormulaC18H22INO4
Molecular Weight443.28 g/mol
Exact Mass443.06
IUPAC Name5-ethyl-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-6-iodo-4-oxoquinoline-3-carboxylic acid
SMILESCCc1c(I)ccc2c1c(=O)c(C(=O)O)cn2C(CO)C(C)(C)C
InChIInChI=1S/C18H22INO4/c1-5-10-12(19)6-7-13-15(10)16(22)11(17(23)24)8-20(13)14(9-21)18(2,3)4/h6-8,14,21H,5,9H2,1-4H3,(H,23,24)
InChIKeyKYCBQNRSOFNFAP-UHFFFAOYSA-N
XLogP3.45
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-ethyl-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-6-iodo-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[2-(4-fluorophenyl)ethyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxylic acid
CID 58334812
1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylic acid
CID 139462340
6-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 58334838
2-ethyl-3-iodobenzoic acid
CID 22121847
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4,7-dioxo-8H-1,8-naphthyridine-3-carboxylic acid
CID 53318153
5-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylic acid
CID 123954572
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate;ethyl 1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6-iodo-7-methoxy-4-oxoquinoline-3-carboxylate
CID 158399830
3-amino-2-ethyl-4-iodobenzoic acid
CID 69226791
1-[1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-hydroxy-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66985936
6-[4-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 173476835
N-[(4-fluorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxamide
CID 70667211
2,3-diethyl-4-hydroxybenzoic acid
CID 66720477

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-6-iodo-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 5-ethyl-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-6-iodo-4-oxoquinoline-3-carboxylic acid (CID 68761228) is 5-ethyl-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-6-iodo-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-6-iodo-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 5-ethyl-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-6-iodo-4-oxoquinoline-3-carboxylic acid is CCc1c(I)ccc2c1c(=O)c(C(=O)O)cn2C(CO)C(C)(C)C.
What is the InChIKey of 5-ethyl-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-6-iodo-4-oxoquinoline-3-carboxylic acid?
The InChIKey is KYCBQNRSOFNFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22INO4/c1-5-10-12(19)6-7-13-15(10)16(22)11(17(23)24)8-20(13)14(9-21)18(2,3)4/h6-8,14,21H,5,9H2,1-4H3,(H,23,24).
What are the key properties of 5-ethyl-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-6-iodo-4-oxoquinoline-3-carboxylic acid?
5-ethyl-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-6-iodo-4-oxoquinoline-3-carboxylic acid has a molecular weight of 443.28 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(1-hydroxy-3,3-dimethylbutan-2-yl)-6-iodo-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 68761228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).