1-butyl-7-methoxy-3-octoxy-4-propan-2-yloxyquinolin-2-one

C25H39NO4 — CID 139717146

IUPAC1-butyl-7-methoxy-3-octoxy-4-propan-2-yloxyquinolin-2-one
SMILESCCCCCCCCOc1c(OC(C)C)c2ccc(OC)cc2n(CCCC)c1=O
InChIInChI=1S/C25H39NO4/c1-6-8-10-11-12-13-17-29-24-23(30-19(3)4)21-15-14-20(28-5)18-22(21)26(25(24)27)16-9-7-2/h14-15,18-19H,6-13,16-17H2,1-5H3
InChIKeyPBXLGPKOJMQUBT-UHFFFAOYSA-N
MW417.59 g/mol
LogP6.34
Rot. Bonds14

About 1-butyl-7-methoxy-3-octoxy-4-propan-2-yloxyquinolin-2-one

1-butyl-7-methoxy-3-octoxy-4-propan-2-yloxyquinolin-2-one (PubChem CID 139717146) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is 1-butyl-7-methoxy-3-octoxy-4-propan-2-yloxyquinolin-2-one.

Molecular Properties

Compound Name1-butyl-7-methoxy-3-octoxy-4-propan-2-yloxyquinolin-2-one
PubChem CID139717146
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Name1-butyl-7-methoxy-3-octoxy-4-propan-2-yloxyquinolin-2-one
SMILESCCCCCCCCOc1c(OC(C)C)c2ccc(OC)cc2n(CCCC)c1=O
InChIInChI=1S/C25H39NO4/c1-6-8-10-11-12-13-17-29-24-23(30-19(3)4)21-15-14-20(28-5)18-22(21)26(25(24)27)16-9-7-2/h14-15,18-19H,6-13,16-17H2,1-5H3
InChIKeyPBXLGPKOJMQUBT-UHFFFAOYSA-N
XLogP6.34
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 56.34
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

3,7-dimethoxy-1-octyl-4-propan-2-yloxyquinolin-2-one
CID 139717374
3-butoxy-1-butyl-4,7-dimethoxyquinolin-2-one
CID 139718108
4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one
CID 139717994
4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one
CID 139716997
7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139717005
4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one
CID 139717572
7-amino-4-butoxy-1-butyl-3-propan-2-yloxyquinolin-2-one
CID 23300506
1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139718064
3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one
CID 139718323
4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718175
7-amino-3,4-dihexoxy-1-octylquinolin-2-one
CID 23300142
7-amino-4-hexoxy-1-hexyl-3-octoxyquinolin-2-one
CID 23300339

Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-methoxy-3-octoxy-4-propan-2-yloxyquinolin-2-one?
The IUPAC name of 1-butyl-7-methoxy-3-octoxy-4-propan-2-yloxyquinolin-2-one (CID 139717146) is 1-butyl-7-methoxy-3-octoxy-4-propan-2-yloxyquinolin-2-one.
What is the SMILES notation for 1-butyl-7-methoxy-3-octoxy-4-propan-2-yloxyquinolin-2-one?
The canonical SMILES for 1-butyl-7-methoxy-3-octoxy-4-propan-2-yloxyquinolin-2-one is CCCCCCCCOc1c(OC(C)C)c2ccc(OC)cc2n(CCCC)c1=O.
What is the InChIKey of 1-butyl-7-methoxy-3-octoxy-4-propan-2-yloxyquinolin-2-one?
The InChIKey is PBXLGPKOJMQUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO4/c1-6-8-10-11-12-13-17-29-24-23(30-19(3)4)21-15-14-20(28-5)18-22(21)26(25(24)27)16-9-7-2/h14-15,18-19H,6-13,16-17H2,1-5H3.
What are the key properties of 1-butyl-7-methoxy-3-octoxy-4-propan-2-yloxyquinolin-2-one?
1-butyl-7-methoxy-3-octoxy-4-propan-2-yloxyquinolin-2-one has a molecular weight of 417.59 g/mol, XLogP of 6.34, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-methoxy-3-octoxy-4-propan-2-yloxyquinolin-2-one is sourced from PubChem (CID 139717146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).