4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one

C21H31NO4 — CID 139717994

IUPAC4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one
SMILESCCCCCCn1c(=O)c(OC)c(OCCCC)c2ccc(OC)cc21
InChIInChI=1S/C21H31NO4/c1-5-7-9-10-13-22-18-15-16(24-3)11-12-17(18)19(26-14-8-6-2)20(25-4)21(22)23/h11-12,15H,5-10,13-14H2,1-4H3
InChIKeyCOXACPHRVOGBAM-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.78
Rot. Bonds11

About 4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one

4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one (PubChem CID 139717994) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one.

Molecular Properties

Compound Name4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one
PubChem CID139717994
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one
SMILESCCCCCCn1c(=O)c(OC)c(OCCCC)c2ccc(OC)cc21
InChIInChI=1S/C21H31NO4/c1-5-7-9-10-13-22-18-15-16(24-3)11-12-17(18)19(26-14-8-6-2)20(25-4)21(22)23/h11-12,15H,5-10,13-14H2,1-4H3
InChIKeyCOXACPHRVOGBAM-UHFFFAOYSA-N
XLogP4.78
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one
CID 139716997
3-butoxy-1-butyl-4,7-dimethoxyquinolin-2-one
CID 139718108
3,7-dimethoxy-1-octyl-4-propan-2-yloxyquinolin-2-one
CID 139717374
4-butoxy-1-hexyl-3-methoxy-7-phenylmethoxyquinolin-2-one
CID 139717303
7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139717005
4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one
CID 139717871
1-butyl-7-methoxy-3-octoxy-4-propan-2-yloxyquinolin-2-one
CID 139717146
3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one
CID 139718323
4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one
CID 139717572
4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one
CID 23300246
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

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one?
The IUPAC name of 4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one (CID 139717994) is 4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one.
What is the SMILES notation for 4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one?
The canonical SMILES for 4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one is CCCCCCn1c(=O)c(OC)c(OCCCC)c2ccc(OC)cc21.
What is the InChIKey of 4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one?
The InChIKey is COXACPHRVOGBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-5-7-9-10-13-22-18-15-16(24-3)11-12-17(18)19(26-14-8-6-2)20(25-4)21(22)23/h11-12,15H,5-10,13-14H2,1-4H3.
What are the key properties of 4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one?
4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one has a molecular weight of 361.48 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one is sourced from PubChem (CID 139717994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).