ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate

C17H21NO4 — CID 90894244

IUPACethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C(CC)CO)c2ccc(C)cc2c1=O
InChIInChI=1S/C17H21NO4/c1-4-12(10-19)18-9-14(17(21)22-5-2)16(20)13-8-11(3)6-7-15(13)18/h6-9,12,19H,4-5,10H2,1-3H3
InChIKeyOIKLFWPFXWSMKJ-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.43
Rot. Bonds5

About ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate

ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate (PubChem CID 90894244) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate
PubChem CID90894244
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C(CC)CO)c2ccc(C)cc2c1=O
InChIInChI=1S/C17H21NO4/c1-4-12(10-19)18-9-14(17(21)22-5-2)16(20)13-8-11(3)6-7-15(13)18/h6-9,12,19H,4-5,10H2,1-3H3
InChIKeyOIKLFWPFXWSMKJ-UHFFFAOYSA-N
XLogP2.43
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-methyl-4-oxoquinoline-3-carboxylate
CID 143904209
ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
CID 59415853
ethane;ethyl 7-methyl-4-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 143904109
ethyl 6-methyl-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
CID 143904177
ethyl 7-bromo-1-heptan-4-yl-4-oxoquinoline-3-carboxylate
CID 67267075
ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674276
ethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
CID 59416186
ethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate
CID 138970467
ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
CID 53416057
3-(4-acetylpiperazine-1-carbonyl)-1-(1,3-dimethoxypropan-2-yl)-6-methylquinolin-4-one;ethane
CID 143904091
ethyl 1-amino-6-ethoxy-4-oxoquinoline-3-carboxylate
CID 10850045
1-(1,3-dimethoxypropan-2-yl)-6-methyl-3-(4-methylpiperazine-1-carbonyl)quinolin-4-one;ethane
CID 143904202

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate (CID 90894244) is ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C(CC)CO)c2ccc(C)cc2c1=O.
What is the InChIKey of ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate?
The InChIKey is OIKLFWPFXWSMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-4-12(10-19)18-9-14(17(21)22-5-2)16(20)13-8-11(3)6-7-15(13)18/h6-9,12,19H,4-5,10H2,1-3H3.
What are the key properties of ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate?
ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 90894244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).