4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one

C24H36N2O5 — CID 23300246

IUPAC4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(OC)c(OCCCCCC)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C24H36N2O5/c1-4-6-8-10-11-12-16-25-21-18-19(26(28)29)14-15-20(21)22(23(30-3)24(25)27)31-17-13-9-7-5-2/h14-15,18H,4-13,16-17H2,1-3H3
InChIKeyCZXAVAIIXDWJIL-UHFFFAOYSA-N
MW432.56 g/mol
LogP6.24
Rot. Bonds15

About 4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one

4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one (PubChem CID 23300246) has the molecular formula C24H36N2O5 and a molecular weight of 432.56 g/mol. Its IUPAC name is 4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one.

Molecular Properties

Compound Name4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one
PubChem CID23300246
Molecular FormulaC24H36N2O5
Molecular Weight432.56 g/mol
Exact Mass432.26
IUPAC Name4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(OC)c(OCCCCCC)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C24H36N2O5/c1-4-6-8-10-11-12-16-25-21-18-19(26(28)29)14-15-20(21)22(23(30-3)24(25)27)31-17-13-9-7-5-2/h14-15,18H,4-13,16-17H2,1-3H3
InChIKeyCZXAVAIIXDWJIL-UHFFFAOYSA-N
XLogP6.24
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300429
4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23301029
4-methoxy-1-methyl-7-nitro-3-octoxyquinolin-2-one
CID 23300561
3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70251846
3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one
CID 23300817
4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one
CID 139716997
4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one
CID 139717871
4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one
CID 139717994
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300964
1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one
CID 21217745
3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
CID 70250628
4-hexoxy-1-methyl-7-nitro-3-prop-2-enoxyquinolin-2-one
CID 23300603

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one?
The IUPAC name of 4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one (CID 23300246) is 4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one.
What is the SMILES notation for 4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one?
The canonical SMILES for 4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one is CCCCCCCCn1c(=O)c(OC)c(OCCCCCC)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one?
The InChIKey is CZXAVAIIXDWJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O5/c1-4-6-8-10-11-12-16-25-21-18-19(26(28)29)14-15-20(21)22(23(30-3)24(25)27)31-17-13-9-7-5-2/h14-15,18H,4-13,16-17H2,1-3H3.
What are the key properties of 4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one?
4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one has a molecular weight of 432.56 g/mol, XLogP of 6.24, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one is sourced from PubChem (CID 23300246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).