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

C33H43NO4 — CID 139718309

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one
SMILESCCCCCCn1c(=O)c(OC/C=C(\C)CCC=C(C)C)c(OC)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C33H43NO4/c1-6-7-8-12-21-34-30-23-28(38-24-27-16-10-9-11-17-27)18-19-29(30)31(36-5)32(33(34)35)37-22-20-26(4)15-13-14-25(2)3/h9-11,14,16-20,23H,6-8,12-13,15,21-22,24H2,1-5H3/b26-20+
InChIKeyBCMNVYSJWWEOQW-LHLOQNFPSA-N
MW517.71 g/mol
LogP8.24
Rot. Bonds15

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

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one (PubChem CID 139718309) has the molecular formula C33H43NO4 and a molecular weight of 517.71 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one
PubChem CID139718309
Molecular FormulaC33H43NO4
Molecular Weight517.71 g/mol
Exact Mass517.32
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one
SMILESCCCCCCn1c(=O)c(OC/C=C(\C)CCC=C(C)C)c(OC)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C33H43NO4/c1-6-7-8-12-21-34-30-23-28(38-24-27-16-10-9-11-17-27)18-19-29(30)31(36-5)32(33(34)35)37-22-20-26(4)15-13-14-25(2)3/h9-11,14,16-20,23H,6-8,12-13,15,21-22,24H2,1-5H3/b26-20+
InChIKeyBCMNVYSJWWEOQW-LHLOQNFPSA-N
XLogP8.24
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 58.24
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-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one
CID 139718562
1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one
CID 139717098
3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one
CID 139718331
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one
CID 139717384
1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one
CID 139718552
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one
CID 139718282
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]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139717934
7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyquinolin-2-one
CID 139717904
4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one
CID 139718047
3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one
CID 139718167
3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one
CID 139717020

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one (CID 139718309) is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one is CCCCCCn1c(=O)c(OC/C=C(\C)CCC=C(C)C)c(OC)c2ccc(OCc3ccccc3)cc21.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one?
The InChIKey is BCMNVYSJWWEOQW-LHLOQNFPSA-N. The full InChI is InChI=1S/C33H43NO4/c1-6-7-8-12-21-34-30-23-28(38-24-27-16-10-9-11-17-27)18-19-29(30)31(36-5)32(33(34)35)37-22-20-26(4)15-13-14-25(2)3/h9-11,14,16-20,23H,6-8,12-13,15,21-22,24H2,1-5H3/b26-20+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one?
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one has a molecular weight of 517.71 g/mol, XLogP of 8.24, 15 rotatable bonds, 0 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]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one is sourced from PubChem (CID 139718309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).