7-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one

C22H31NO4 — CID 139716929

IUPAC7-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one
SMILESCCCCOc1ccc2c(O)c(OCC=C(C)C)c(=O)n(CCCC)c2c1
InChIInChI=1S/C22H31NO4/c1-5-7-12-23-19-15-17(26-13-8-6-2)9-10-18(19)20(24)21(22(23)25)27-14-11-16(3)4/h9-11,15,24H,5-8,12-14H2,1-4H3
InChIKeyTUTCMLHWKJNAON-UHFFFAOYSA-N
MW373.49 g/mol
LogP5.03
Rot. Bonds10

About 7-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one

7-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one (PubChem CID 139716929) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 7-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one.

Molecular Properties

Compound Name7-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one
PubChem CID139716929
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name7-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one
SMILESCCCCOc1ccc2c(O)c(OCC=C(C)C)c(=O)n(CCCC)c2c1
InChIInChI=1S/C22H31NO4/c1-5-7-12-23-19-15-17(26-13-8-6-2)9-10-18(19)20(24)21(22(23)25)27-14-11-16(3)4/h9-11,15,24H,5-8,12-14H2,1-4H3
InChIKeyTUTCMLHWKJNAON-UHFFFAOYSA-N
XLogP5.03
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one
CID 139717526
7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one
CID 139718091
3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one
CID 139718167
7-butoxy-1-butyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717487
7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyquinolin-2-one
CID 139717904
4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one
CID 139718047
1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one
CID 139718204
1-hexyl-3,4-dihydroxy-7-octoxyquinolin-2-one
CID 139718059
3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one
CID 139718130
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dihydroxyquinolin-2-one
CID 139717203
1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one
CID 54713814
1-butyl-3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-7-nitroquinolin-2-one
CID 54732578

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one?
The IUPAC name of 7-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one (CID 139716929) is 7-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one.
What is the SMILES notation for 7-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one?
The canonical SMILES for 7-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one is CCCCOc1ccc2c(O)c(OCC=C(C)C)c(=O)n(CCCC)c2c1.
What is the InChIKey of 7-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one?
The InChIKey is TUTCMLHWKJNAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-5-7-12-23-19-15-17(26-13-8-6-2)9-10-18(19)20(24)21(22(23)25)27-14-11-16(3)4/h9-11,15,24H,5-8,12-14H2,1-4H3.
What are the key properties of 7-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one?
7-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one has a molecular weight of 373.49 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one is sourced from PubChem (CID 139716929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).