3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one

C28H41NO4 — CID 139717020

IUPAC3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one
SMILESCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(OC)cc2n(CCCC)c1=O
InChIInChI=1S/C28H41NO4/c1-7-9-17-29-25-20-23(31-6)14-15-24(25)26(27(28(29)30)32-18-10-8-2)33-19-16-22(5)13-11-12-21(3)4/h12,14-16,20H,7-11,13,17-19H2,1-6H3/b22-16+
InChIKeyDOJGTNNBDVBOLZ-CJLVFECKSA-N
MW455.64 g/mol
LogP7.06
Rot. Bonds14

About 3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one

3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one (PubChem CID 139717020) has the molecular formula C28H41NO4 and a molecular weight of 455.64 g/mol. Its IUPAC name is 3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one.

Molecular Properties

Compound Name3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one
PubChem CID139717020
Molecular FormulaC28H41NO4
Molecular Weight455.64 g/mol
Exact Mass455.30
IUPAC Name3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one
SMILESCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(OC)cc2n(CCCC)c1=O
InChIInChI=1S/C28H41NO4/c1-7-9-17-29-25-20-23(31-6)14-15-24(25)26(27(28(29)30)32-18-10-8-2)33-19-16-22(5)13-11-12-21(3)4/h12,14-16,20H,7-11,13,17-19H2,1-6H3/b22-16+
InChIKeyDOJGTNNBDVBOLZ-CJLVFECKSA-N
XLogP7.06
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyquinolin-2-one
CID 139717904
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one
CID 139718282
4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one
CID 139718047
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one
CID 139718515
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-1-methyl-3-octoxyquinolin-2-one
CID 139717813
[4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate
CID 139717920
7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one
CID 139718091
1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one
CID 139717098
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one
CID 139717384
7-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1-methylquinolin-2-one
CID 139717322
7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one
CID 139718562
1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one
CID 23300272

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one?
The IUPAC name of 3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one (CID 139717020) is 3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one.
What is the SMILES notation for 3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one?
The canonical SMILES for 3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one is CCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(OC)cc2n(CCCC)c1=O.
What is the InChIKey of 3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one?
The InChIKey is DOJGTNNBDVBOLZ-CJLVFECKSA-N. The full InChI is InChI=1S/C28H41NO4/c1-7-9-17-29-25-20-23(31-6)14-15-24(25)26(27(28(29)30)32-18-10-8-2)33-19-16-22(5)13-11-12-21(3)4/h12,14-16,20H,7-11,13,17-19H2,1-6H3/b22-16+.
What are the key properties of 3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one?
3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one has a molecular weight of 455.64 g/mol, XLogP of 7.06, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one is sourced from PubChem (CID 139717020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).