3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-5-methyl-1H-quinolin-2-one

C16H21NO4 — CID 126484468

IUPAC3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-5-methyl-1H-quinolin-2-one
SMILESCOc1c(CC(O)C(C)(C)O)c(=O)[nH]c2cccc(C)c12
InChIInChI=1S/C16H21NO4/c1-9-6-5-7-11-13(9)14(21-4)10(15(19)17-11)8-12(18)16(2,3)20/h5-7,12,18,20H,8H2,1-4H3,(H,17,19)
InChIKeyCMILUXIEHSTYRQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.52
Rot. Bonds4

About 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-5-methyl-1H-quinolin-2-one

3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-5-methyl-1H-quinolin-2-one (PubChem CID 126484468) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-5-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-5-methyl-1H-quinolin-2-one
PubChem CID126484468
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-5-methyl-1H-quinolin-2-one
SMILESCOc1c(CC(O)C(C)(C)O)c(=O)[nH]c2cccc(C)c12
InChIInChI=1S/C16H21NO4/c1-9-6-5-7-11-13(9)14(21-4)10(15(19)17-11)8-12(18)16(2,3)20/h5-7,12,18,20H,8H2,1-4H3,(H,17,19)
InChIKeyCMILUXIEHSTYRQ-UHFFFAOYSA-N
XLogP1.52
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-5-methyl-1H-quinolin-2-one?
The IUPAC name of 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-5-methyl-1H-quinolin-2-one (CID 126484468) is 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-5-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-5-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-5-methyl-1H-quinolin-2-one is COc1c(CC(O)C(C)(C)O)c(=O)[nH]c2cccc(C)c12.
What is the InChIKey of 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-5-methyl-1H-quinolin-2-one?
The InChIKey is CMILUXIEHSTYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-9-6-5-7-11-13(9)14(21-4)10(15(19)17-11)8-12(18)16(2,3)20/h5-7,12,18,20H,8H2,1-4H3,(H,17,19).
What are the key properties of 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-5-methyl-1H-quinolin-2-one?
3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-5-methyl-1H-quinolin-2-one has a molecular weight of 291.35 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-5-methyl-1H-quinolin-2-one is sourced from PubChem (CID 126484468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).