3,7-dimethoxy-1-octyl-4-propan-2-yloxyquinolin-2-one

C22H33NO4 — CID 139717374

IUPAC3,7-dimethoxy-1-octyl-4-propan-2-yloxyquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(OC)c(OC(C)C)c2ccc(OC)cc21
InChIInChI=1S/C22H33NO4/c1-6-7-8-9-10-11-14-23-19-15-17(25-4)12-13-18(19)20(27-16(2)3)21(26-5)22(23)24/h12-13,15-16H,6-11,14H2,1-5H3
InChIKeyDOWAEUHJZPHGMG-UHFFFAOYSA-N
MW375.51 g/mol
LogP5.17
Rot. Bonds11

About 3,7-dimethoxy-1-octyl-4-propan-2-yloxyquinolin-2-one

3,7-dimethoxy-1-octyl-4-propan-2-yloxyquinolin-2-one (PubChem CID 139717374) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is 3,7-dimethoxy-1-octyl-4-propan-2-yloxyquinolin-2-one.

Molecular Properties

Compound Name3,7-dimethoxy-1-octyl-4-propan-2-yloxyquinolin-2-one
PubChem CID139717374
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name3,7-dimethoxy-1-octyl-4-propan-2-yloxyquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(OC)c(OC(C)C)c2ccc(OC)cc21
InChIInChI=1S/C22H33NO4/c1-6-7-8-9-10-11-14-23-19-15-17(25-4)12-13-18(19)20(27-16(2)3)21(26-5)22(23)24/h12-13,15-16H,6-11,14H2,1-5H3
InChIKeyDOWAEUHJZPHGMG-UHFFFAOYSA-N
XLogP5.17
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.17
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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Launch Full Analysis

Related Compounds

1-butyl-7-methoxy-3-octoxy-4-propan-2-yloxyquinolin-2-one
CID 139717146
4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one
CID 139717994
4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one
CID 139716997
3-butoxy-1-butyl-4,7-dimethoxyquinolin-2-one
CID 139718108
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-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one
CID 139718282
4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one
CID 139717871
N-(1-hexyl-3,4-dimethoxy-2-oxoquinolin-7-yl)acetamide
CID 21217778
3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one
CID 139718323
7-amino-4-butoxy-1-butyl-3-propan-2-yloxyquinolin-2-one
CID 23300506
3,4-dimethoxy-1-methyl-7-propan-2-yloxyquinolin-2-one
CID 139717812

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethoxy-1-octyl-4-propan-2-yloxyquinolin-2-one?
The IUPAC name of 3,7-dimethoxy-1-octyl-4-propan-2-yloxyquinolin-2-one (CID 139717374) is 3,7-dimethoxy-1-octyl-4-propan-2-yloxyquinolin-2-one.
What is the SMILES notation for 3,7-dimethoxy-1-octyl-4-propan-2-yloxyquinolin-2-one?
The canonical SMILES for 3,7-dimethoxy-1-octyl-4-propan-2-yloxyquinolin-2-one is CCCCCCCCn1c(=O)c(OC)c(OC(C)C)c2ccc(OC)cc21.
What is the InChIKey of 3,7-dimethoxy-1-octyl-4-propan-2-yloxyquinolin-2-one?
The InChIKey is DOWAEUHJZPHGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4/c1-6-7-8-9-10-11-14-23-19-15-17(25-4)12-13-18(19)20(27-16(2)3)21(26-5)22(23)24/h12-13,15-16H,6-11,14H2,1-5H3.
What are the key properties of 3,7-dimethoxy-1-octyl-4-propan-2-yloxyquinolin-2-one?
3,7-dimethoxy-1-octyl-4-propan-2-yloxyquinolin-2-one has a molecular weight of 375.51 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethoxy-1-octyl-4-propan-2-yloxyquinolin-2-one is sourced from PubChem (CID 139717374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).