4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one

C35H47NO4 — CID 139717934

IUPAC4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
SMILESCCCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(OCc3ccccc3)cc2n(C)c1=O
InChIInChI=1S/C35H47NO4/c1-6-7-8-9-10-14-23-38-34-33(39-24-22-28(4)17-15-16-27(2)3)31-21-20-30(25-32(31)36(5)35(34)37)40-26-29-18-12-11-13-19-29/h11-13,16,18-22,25H,6-10,14-15,17,23-24,26H2,1-5H3/b28-22+
InChIKeyMOQMSFYECCCFMG-XAYXJRQQSA-N
MW545.76 g/mol
LogP8.93
Rot. Bonds17

About 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one (PubChem CID 139717934) has the molecular formula C35H47NO4 and a molecular weight of 545.76 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one.

Molecular Properties

Compound Name4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
PubChem CID139717934
Molecular FormulaC35H47NO4
Molecular Weight545.76 g/mol
Exact Mass545.35
IUPAC Name4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
SMILESCCCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(OCc3ccccc3)cc2n(C)c1=O
InChIInChI=1S/C35H47NO4/c1-6-7-8-9-10-14-23-38-34-33(39-24-22-28(4)17-15-16-27(2)3)31-21-20-30(25-32(31)36(5)35(34)37)40-26-29-18-12-11-13-19-29/h11-13,16,18-22,25H,6-10,14-15,17,23-24,26H2,1-5H3/b28-22+
InChIKeyMOQMSFYECCCFMG-XAYXJRQQSA-N
XLogP8.93
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.76
LogP ≤ 58.93
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 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one
CID 139717098
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one
CID 139717671
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]-7-methoxy-1-methyl-3-octoxyquinolin-2-one
CID 139717813
7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one
CID 139718562
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one
CID 139718309
4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one
CID 139718009
4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718339
1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one
CID 139718256
7-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1-methylquinolin-2-one
CID 139717322
4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one
CID 139718047
1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one
CID 139718552

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one?
The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one (CID 139717934) is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one.
What is the SMILES notation for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one?
The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one is CCCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(OCc3ccccc3)cc2n(C)c1=O.
What is the InChIKey of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one?
The InChIKey is MOQMSFYECCCFMG-XAYXJRQQSA-N. The full InChI is InChI=1S/C35H47NO4/c1-6-7-8-9-10-14-23-38-34-33(39-24-22-28(4)17-15-16-27(2)3)31-21-20-30(25-32(31)36(5)35(34)37)40-26-29-18-12-11-13-19-29/h11-13,16,18-22,25H,6-10,14-15,17,23-24,26H2,1-5H3/b28-22+.
What are the key properties of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one?
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one has a molecular weight of 545.76 g/mol, XLogP of 8.93, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one is sourced from PubChem (CID 139717934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).