3-butoxy-4,7-dihydroxy-1-propan-2-ylquinolin-2-one

C16H21NO4 — CID 139717653

IUPAC3-butoxy-4,7-dihydroxy-1-propan-2-ylquinolin-2-one
SMILESCCCCOc1c(O)c2ccc(O)cc2n(C(C)C)c1=O
InChIInChI=1S/C16H21NO4/c1-4-5-8-21-15-14(19)12-7-6-11(18)9-13(12)17(10(2)3)16(15)20/h6-7,9-10,18-19H,4-5,8H2,1-3H3
InChIKeyXJXSADVJRDKVRF-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.17
Rot. Bonds5

About 3-butoxy-4,7-dihydroxy-1-propan-2-ylquinolin-2-one

3-butoxy-4,7-dihydroxy-1-propan-2-ylquinolin-2-one (PubChem CID 139717653) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-butoxy-4,7-dihydroxy-1-propan-2-ylquinolin-2-one.

Molecular Properties

Compound Name3-butoxy-4,7-dihydroxy-1-propan-2-ylquinolin-2-one
PubChem CID139717653
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-butoxy-4,7-dihydroxy-1-propan-2-ylquinolin-2-one
SMILESCCCCOc1c(O)c2ccc(O)cc2n(C(C)C)c1=O
InChIInChI=1S/C16H21NO4/c1-4-5-8-21-15-14(19)12-7-6-11(18)9-13(12)17(10(2)3)16(15)20/h6-7,9-10,18-19H,4-5,8H2,1-3H3
InChIKeyXJXSADVJRDKVRF-UHFFFAOYSA-N
XLogP3.17
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-4-methoxy-3-octoxy-1-propan-2-ylquinolin-2-one
CID 139716993
4,7-dihydroxy-1-propan-2-yl-3-propan-2-yloxyquinolin-2-one
CID 139717298
4-hexoxy-7-hydroxy-3-phenylmethoxy-1-propan-2-ylquinolin-2-one
CID 139717520
3-hexoxy-4,7-dihydroxy-1-octylquinolin-2-one
CID 139718563
1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one
CID 139717591
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-3-octoxy-1-propan-2-ylquinolin-2-one
CID 139718538
3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one
CID 139717526
4-butoxy-7-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 139717001
3-butoxy-4-hydroxy-7-methoxy-1-methylquinolin-2-one
CID 139717157
3-butoxy-4-hydroxy-1-methylquinolin-2-one
CID 140995416
7-(dimethylamino)-4-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 54716435
3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one
CID 139718323

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4,7-dihydroxy-1-propan-2-ylquinolin-2-one?
The IUPAC name of 3-butoxy-4,7-dihydroxy-1-propan-2-ylquinolin-2-one (CID 139717653) is 3-butoxy-4,7-dihydroxy-1-propan-2-ylquinolin-2-one.
What is the SMILES notation for 3-butoxy-4,7-dihydroxy-1-propan-2-ylquinolin-2-one?
The canonical SMILES for 3-butoxy-4,7-dihydroxy-1-propan-2-ylquinolin-2-one is CCCCOc1c(O)c2ccc(O)cc2n(C(C)C)c1=O.
What is the InChIKey of 3-butoxy-4,7-dihydroxy-1-propan-2-ylquinolin-2-one?
The InChIKey is XJXSADVJRDKVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-5-8-21-15-14(19)12-7-6-11(18)9-13(12)17(10(2)3)16(15)20/h6-7,9-10,18-19H,4-5,8H2,1-3H3.
What are the key properties of 3-butoxy-4,7-dihydroxy-1-propan-2-ylquinolin-2-one?
3-butoxy-4,7-dihydroxy-1-propan-2-ylquinolin-2-one has a molecular weight of 291.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4,7-dihydroxy-1-propan-2-ylquinolin-2-one is sourced from PubChem (CID 139717653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).