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

C21H27NO4 — CID 139717305

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-methoxy-1-methylquinolin-2-one
SMILESCOc1ccc2c(O)c(OC/C=C(\C)CCC=C(C)C)c(=O)n(C)c2c1
InChIInChI=1S/C21H27NO4/c1-14(2)7-6-8-15(3)11-12-26-20-19(23)17-10-9-16(25-5)13-18(17)22(4)21(20)24/h7,9-11,13,23H,6,8,12H2,1-5H3/b15-11+
InChIKeyKBMMSMHEUFTQPT-RVDMUPIBSA-N
MW357.45 g/mol
LogP4.32
Rot. Bonds7

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

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-methoxy-1-methylquinolin-2-one (PubChem CID 139717305) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-methoxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-methoxy-1-methylquinolin-2-one
PubChem CID139717305
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-methoxy-1-methylquinolin-2-one
SMILESCOc1ccc2c(O)c(OC/C=C(\C)CCC=C(C)C)c(=O)n(C)c2c1
InChIInChI=1S/C21H27NO4/c1-14(2)7-6-8-15(3)11-12-26-20-19(23)17-10-9-16(25-5)13-18(17)22(4)21(20)24/h7,9-11,13,23H,6,8,12H2,1-5H3/b15-11+
InChIKeyKBMMSMHEUFTQPT-RVDMUPIBSA-N
XLogP4.32
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-1-methylquinolin-2-one
CID 139717292
7-amino-3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-1-methylquinolin-2-one
CID 54736736
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-1-methyl-3-octoxyquinolin-2-one
CID 139717813
7-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1-methylquinolin-2-one
CID 139717322
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-1-methylquinolin-2-one
CID 139718525
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one
CID 139717671
3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one
CID 139717020
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one
CID 139716979
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one
CID 139718282
4-hydroxy-1-methyl-3-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one
CID 139716931
4-hydroxy-3,7-dimethoxy-1-methylquinolin-2-one
CID 54737447
3-butoxy-4-hydroxy-7-methoxy-1-methylquinolin-2-one
CID 139717157

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-methoxy-1-methylquinolin-2-one?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-methoxy-1-methylquinolin-2-one (CID 139717305) is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-methoxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-methoxy-1-methylquinolin-2-one?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-methoxy-1-methylquinolin-2-one is COc1ccc2c(O)c(OC/C=C(\C)CCC=C(C)C)c(=O)n(C)c2c1.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-methoxy-1-methylquinolin-2-one?
The InChIKey is KBMMSMHEUFTQPT-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H27NO4/c1-14(2)7-6-8-15(3)11-12-26-20-19(23)17-10-9-16(25-5)13-18(17)22(4)21(20)24/h7,9-11,13,23H,6,8,12H2,1-5H3/b15-11+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-methoxy-1-methylquinolin-2-one?
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-methoxy-1-methylquinolin-2-one has a molecular weight of 357.45 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-methoxy-1-methylquinolin-2-one is sourced from PubChem (CID 139717305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).