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

C30H45NO4 — CID 139718515

IUPAC4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one
SMILESCCCCCCn1c(=O)c(OC)c(OCCCC)c2ccc(OC/C=C(\C)CCC=C(C)C)cc21
InChIInChI=1S/C30H45NO4/c1-7-9-11-12-19-31-27-22-25(34-21-18-24(5)15-13-14-23(3)4)16-17-26(27)28(35-20-10-8-2)29(33-6)30(31)32/h14,16-18,22H,7-13,15,19-21H2,1-6H3/b24-18+
InChIKeyUGQFTLPGPYTCHO-HKOYGPOVSA-N
MW483.69 g/mol
LogP7.84
Rot. Bonds16

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

4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one (PubChem CID 139718515) has the molecular formula C30H45NO4 and a molecular weight of 483.69 g/mol. Its IUPAC name is 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one.

Molecular Properties

Compound Name4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one
PubChem CID139718515
Molecular FormulaC30H45NO4
Molecular Weight483.69 g/mol
Exact Mass483.33
IUPAC Name4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one
SMILESCCCCCCn1c(=O)c(OC)c(OCCCC)c2ccc(OC/C=C(\C)CCC=C(C)C)cc21
InChIInChI=1S/C30H45NO4/c1-7-9-11-12-19-31-27-22-25(34-21-18-24(5)15-13-14-23(3)4)16-17-26(27)28(35-20-10-8-2)29(33-6)30(31)32/h14,16-18,22H,7-13,15,19-21H2,1-6H3/b24-18+
InChIKeyUGQFTLPGPYTCHO-HKOYGPOVSA-N
XLogP7.84
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.69
LogP ≤ 57.84
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-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one
CID 139717384
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one
CID 139718282
7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyquinolin-2-one
CID 139717904
[4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate
CID 139717920
4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one
CID 139718047
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-dihydroxyquinolin-2-one
CID 139717203
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one
CID 139718309
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one
CID 139716979
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
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-1-methyl-3-octoxyquinolin-2-one
CID 139717813

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one?
The IUPAC name of 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one (CID 139718515) is 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one.
What is the SMILES notation for 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one?
The canonical SMILES for 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one is CCCCCCn1c(=O)c(OC)c(OCCCC)c2ccc(OC/C=C(\C)CCC=C(C)C)cc21.
What is the InChIKey of 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one?
The InChIKey is UGQFTLPGPYTCHO-HKOYGPOVSA-N. The full InChI is InChI=1S/C30H45NO4/c1-7-9-11-12-19-31-27-22-25(34-21-18-24(5)15-13-14-23(3)4)16-17-26(27)28(35-20-10-8-2)29(33-6)30(31)32/h14,16-18,22H,7-13,15,19-21H2,1-6H3/b24-18+.
What are the key properties of 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one?
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one has a molecular weight of 483.69 g/mol, XLogP of 7.84, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one is sourced from PubChem (CID 139718515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).