4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one

C30H46N2O5 — CID 23301029

IUPAC4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one
SMILESCCCCCCCCOc1c(OCC=C(C)C)c2ccc([N+](=O)[O-])cc2n(CCCCCCCC)c1=O
InChIInChI=1S/C30H46N2O5/c1-5-7-9-11-13-15-20-31-27-23-25(32(34)35)17-18-26(27)28(37-22-19-24(3)4)29(30(31)33)36-21-16-14-12-10-8-6-2/h17-19,23H,5-16,20-22H2,1-4H3
InChIKeyZXXKXAUNWLXTDZ-UHFFFAOYSA-N
MW514.71 g/mol
LogP8.35
Rot. Bonds19

About 4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one

4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one (PubChem CID 23301029) has the molecular formula C30H46N2O5 and a molecular weight of 514.71 g/mol. Its IUPAC name is 4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one.

Molecular Properties

Compound Name4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one
PubChem CID23301029
Molecular FormulaC30H46N2O5
Molecular Weight514.71 g/mol
Exact Mass514.34
IUPAC Name4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one
SMILESCCCCCCCCOc1c(OCC=C(C)C)c2ccc([N+](=O)[O-])cc2n(CCCCCCCC)c1=O
InChIInChI=1S/C30H46N2O5/c1-5-7-9-11-13-15-20-31-27-23-25(32(34)35)17-18-26(27)28(37-22-19-24(3)4)29(30(31)33)36-21-16-14-12-10-8-6-2/h17-19,23H,5-16,20-22H2,1-4H3
InChIKeyZXXKXAUNWLXTDZ-UHFFFAOYSA-N
XLogP8.35
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one with MolForge

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Related Compounds

3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one
CID 23300817
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300964
4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300429
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one
CID 23300954
4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one
CID 23300246
3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70251846
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70248210
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-3-propan-2-yloxyquinolin-2-one
CID 23300288
4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-7-nitro-1-octylquinolin-2-one
CID 54549871
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitro-1-octylquinolin-2-one
CID 54713836
3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one
CID 54291038
4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one
CID 54204694

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one?
The IUPAC name of 4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one (CID 23301029) is 4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one.
What is the SMILES notation for 4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one?
The canonical SMILES for 4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one is CCCCCCCCOc1c(OCC=C(C)C)c2ccc([N+](=O)[O-])cc2n(CCCCCCCC)c1=O.
What is the InChIKey of 4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one?
The InChIKey is ZXXKXAUNWLXTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O5/c1-5-7-9-11-13-15-20-31-27-23-25(32(34)35)17-18-26(27)28(37-22-19-24(3)4)29(30(31)33)36-21-16-14-12-10-8-6-2/h17-19,23H,5-16,20-22H2,1-4H3.
What are the key properties of 4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one?
4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one has a molecular weight of 514.71 g/mol, XLogP of 8.35, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one is sourced from PubChem (CID 23301029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).