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

C36H49NO4 — CID 139717098

IUPAC1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one
SMILESCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c(=O)n(CCCC)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C36H49NO4/c1-6-8-10-14-24-39-34-32-21-20-31(41-27-30-18-12-11-13-19-30)26-33(32)37(23-9-7-2)36(38)35(34)40-25-22-29(5)17-15-16-28(3)4/h11-13,16,18-22,26H,6-10,14-15,17,23-25,27H2,1-5H3/b29-22+
InChIKeyLYOGFTYDGCUDIY-QUPMIFSKSA-N
MW559.79 g/mol
LogP9.41
Rot. Bonds18

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

1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one (PubChem CID 139717098) has the molecular formula C36H49NO4 and a molecular weight of 559.79 g/mol. Its IUPAC name is 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one.

Molecular Properties

Compound Name1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one
PubChem CID139717098
Molecular FormulaC36H49NO4
Molecular Weight559.79 g/mol
Exact Mass559.37
IUPAC Name1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one
SMILESCCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c(=O)n(CCCC)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C36H49NO4/c1-6-8-10-14-24-39-34-32-21-20-31(41-27-30-18-12-11-13-19-30)26-33(32)37(23-9-7-2)36(38)35(34)40-25-22-29(5)17-15-16-28(3)4/h11-13,16,18-22,26H,6-10,14-15,17,23-25,27H2,1-5H3/b29-22+
InChIKeyLYOGFTYDGCUDIY-QUPMIFSKSA-N
XLogP9.41
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.79
LogP ≤ 59.41
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 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-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
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one
CID 139718309
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139717934
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
1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one
CID 139718552
3-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxyquinolin-2-one
CID 139717020
1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one
CID 139718204
1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139718064
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one
CID 139718515
3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one
CID 139718331
7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyquinolin-2-one
CID 139717904

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one?
The IUPAC name of 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one (CID 139717098) is 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one.
What is the SMILES notation for 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one?
The canonical SMILES for 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one is CCCCCCOc1c(OC/C=C(\C)CCC=C(C)C)c(=O)n(CCCC)c2cc(OCc3ccccc3)ccc12.
What is the InChIKey of 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one?
The InChIKey is LYOGFTYDGCUDIY-QUPMIFSKSA-N. The full InChI is InChI=1S/C36H49NO4/c1-6-8-10-14-24-39-34-32-21-20-31(41-27-30-18-12-11-13-19-30)26-33(32)37(23-9-7-2)36(38)35(34)40-25-22-29(5)17-15-16-28(3)4/h11-13,16,18-22,26H,6-10,14-15,17,23-25,27H2,1-5H3/b29-22+.
What are the key properties of 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one?
1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one has a molecular weight of 559.79 g/mol, XLogP of 9.41, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one is sourced from PubChem (CID 139717098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).