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

C25H35NO4 — CID 139717322

IUPAC7-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1-methylquinolin-2-one
SMILESCCCCOc1ccc2c(OC)c(OC/C=C(\C)CCC=C(C)C)c(=O)n(C)c2c1
InChIInChI=1S/C25H35NO4/c1-7-8-15-29-20-12-13-21-22(17-20)26(5)25(27)24(23(21)28-6)30-16-14-19(4)11-9-10-18(2)3/h10,12-14,17H,7-9,11,15-16H2,1-6H3/b19-14+
InChIKeyMNBVBVOSJAPSRF-XMHGGMMESA-N
MW413.56 g/mol
LogP5.80
Rot. Bonds11

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

7-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1-methylquinolin-2-one (PubChem CID 139717322) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is 7-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name7-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1-methylquinolin-2-one
PubChem CID139717322
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Name7-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1-methylquinolin-2-one
SMILESCCCCOc1ccc2c(OC)c(OC/C=C(\C)CCC=C(C)C)c(=O)n(C)c2c1
InChIInChI=1S/C25H35NO4/c1-7-8-15-29-20-12-13-21-22(17-20)26(5)25(27)24(23(21)28-6)30-16-14-19(4)11-9-10-18(2)3/h10,12-14,17H,7-9,11,15-16H2,1-6H3/b19-14+
InChIKeyMNBVBVOSJAPSRF-XMHGGMMESA-N
XLogP5.80
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.80
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 7-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1-methylquinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-1-methyl-3-octoxyquinolin-2-one
CID 139717813
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one
CID 139716979
7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyquinolin-2-one
CID 139717904
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-7-octoxy-1-propan-2-ylquinolin-2-one
CID 139718020
3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-1-methylquinolin-2-one
CID 139717292
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-1-methylquinolin-2-one
CID 139718525
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139717934
3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one
CID 139717020
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one
CID 139717384
4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one
CID 139718047
4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one
CID 54204694
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-methoxy-1-methylquinolin-2-one
CID 139717305

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1-methylquinolin-2-one?
The IUPAC name of 7-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1-methylquinolin-2-one (CID 139717322) is 7-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1-methylquinolin-2-one.
What is the SMILES notation for 7-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1-methylquinolin-2-one?
The canonical SMILES for 7-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1-methylquinolin-2-one is CCCCOc1ccc2c(OC)c(OC/C=C(\C)CCC=C(C)C)c(=O)n(C)c2c1.
What is the InChIKey of 7-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1-methylquinolin-2-one?
The InChIKey is MNBVBVOSJAPSRF-XMHGGMMESA-N. The full InChI is InChI=1S/C25H35NO4/c1-7-8-15-29-20-12-13-21-22(17-20)26(5)25(27)24(23(21)28-6)30-16-14-19(4)11-9-10-18(2)3/h10,12-14,17H,7-9,11,15-16H2,1-6H3/b19-14+.
What are the key properties of 7-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1-methylquinolin-2-one?
7-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1-methylquinolin-2-one has a molecular weight of 413.56 g/mol, XLogP of 5.80, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1-methylquinolin-2-one is sourced from PubChem (CID 139717322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).