3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one

C24H33NO4 — CID 139718255

IUPAC3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one
SMILESCCCCOc1c(OC)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2[nH]c1=O
InChIInChI=1S/C24H33NO4/c1-6-7-14-29-23-22(27-5)20-12-11-19(16-21(20)25-24(23)26)28-15-13-18(4)10-8-9-17(2)3/h9,11-13,16H,6-8,10,14-15H2,1-5H3,(H,25,26)/b18-13+
InChIKeySGPAILJHKAPMIL-QGOAFFKASA-N
MW399.53 g/mol
LogP5.79
Rot. Bonds11

About 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one

3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one (PubChem CID 139718255) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one
PubChem CID139718255
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one
SMILESCCCCOc1c(OC)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2[nH]c1=O
InChIInChI=1S/C24H33NO4/c1-6-7-14-29-23-22(27-5)20-12-11-19(16-21(20)25-24(23)26)28-15-13-18(4)10-8-9-17(2)3/h9,11-13,16H,6-8,10,14-15H2,1-5H3,(H,25,26)/b18-13+
InChIKeySGPAILJHKAPMIL-QGOAFFKASA-N
XLogP5.79
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one with MolForge

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Related Compounds

4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one
CID 139717318
7-butoxy-4-methoxy-3-(3-methylbut-2-enoxy)-1H-quinolin-2-one
CID 139716963
3-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-(ethylamino)-1H-quinolin-2-one
CID 23300175
7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one
CID 70251836
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-propan-2-yloxy-1H-quinolin-2-one
CID 139717017
4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one
CID 23301197
4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one
CID 54040035
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1H-quinolin-2-one
CID 23300294
4-(3,7-dimethylocta-2,6-dienoxy)-3-hexoxy-7-nitro-1H-quinolin-2-one
CID 54493333
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-7-nitro-1H-quinolin-2-one
CID 23301246
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-phenylmethoxy-1H-quinolin-2-one
CID 139717739
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one
CID 139718515

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one (CID 139718255) is 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one is CCCCOc1c(OC)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2[nH]c1=O.
What is the InChIKey of 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one?
The InChIKey is SGPAILJHKAPMIL-QGOAFFKASA-N. The full InChI is InChI=1S/C24H33NO4/c1-6-7-14-29-23-22(27-5)20-12-11-19(16-21(20)25-24(23)26)28-15-13-18(4)10-8-9-17(2)3/h9,11-13,16H,6-8,10,14-15H2,1-5H3,(H,25,26)/b18-13+.
What are the key properties of 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one?
3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one has a molecular weight of 399.53 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 139718255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).