4-hexoxy-1-methyl-7-nitro-3-prop-2-enoxyquinolin-2-one

C19H24N2O5 — CID 23300603

IUPAC4-hexoxy-1-methyl-7-nitro-3-prop-2-enoxyquinolin-2-one
SMILESC=CCOc1c(OCCCCCC)c2ccc([N+](=O)[O-])cc2n(C)c1=O
InChIInChI=1S/C19H24N2O5/c1-4-6-7-8-12-26-17-15-10-9-14(21(23)24)13-16(15)20(3)19(22)18(17)25-11-5-2/h5,9-10,13H,2,4,6-8,11-12H2,1,3H3
InChIKeySEQAHLWCCPKQAU-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.97
Rot. Bonds10

About 4-hexoxy-1-methyl-7-nitro-3-prop-2-enoxyquinolin-2-one

4-hexoxy-1-methyl-7-nitro-3-prop-2-enoxyquinolin-2-one (PubChem CID 23300603) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-hexoxy-1-methyl-7-nitro-3-prop-2-enoxyquinolin-2-one.

Molecular Properties

Compound Name4-hexoxy-1-methyl-7-nitro-3-prop-2-enoxyquinolin-2-one
PubChem CID23300603
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name4-hexoxy-1-methyl-7-nitro-3-prop-2-enoxyquinolin-2-one
SMILESC=CCOc1c(OCCCCCC)c2ccc([N+](=O)[O-])cc2n(C)c1=O
InChIInChI=1S/C19H24N2O5/c1-4-6-7-8-12-26-17-15-10-9-14(21(23)24)13-16(15)20(3)19(22)18(17)25-11-5-2/h5,9-10,13H,2,4,6-8,11-12H2,1,3H3
InChIKeySEQAHLWCCPKQAU-UHFFFAOYSA-N
XLogP3.97
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.97
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'}

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Related Compounds

4-methoxy-1-methyl-7-nitro-3-octoxyquinolin-2-one
CID 23300561
1-methyl-4-(3-methylbut-2-enoxy)-7-nitro-3-prop-2-enoxyquinolin-2-one
CID 23301281
4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300429
4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one
CID 54204694
4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23301029
3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one
CID 23300817
4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one
CID 23300246
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one
CID 23300954
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300964
3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70251846
4-butoxy-7-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 139717001
4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one
CID 139717572

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-1-methyl-7-nitro-3-prop-2-enoxyquinolin-2-one?
The IUPAC name of 4-hexoxy-1-methyl-7-nitro-3-prop-2-enoxyquinolin-2-one (CID 23300603) is 4-hexoxy-1-methyl-7-nitro-3-prop-2-enoxyquinolin-2-one.
What is the SMILES notation for 4-hexoxy-1-methyl-7-nitro-3-prop-2-enoxyquinolin-2-one?
The canonical SMILES for 4-hexoxy-1-methyl-7-nitro-3-prop-2-enoxyquinolin-2-one is C=CCOc1c(OCCCCCC)c2ccc([N+](=O)[O-])cc2n(C)c1=O.
What is the InChIKey of 4-hexoxy-1-methyl-7-nitro-3-prop-2-enoxyquinolin-2-one?
The InChIKey is SEQAHLWCCPKQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-4-6-7-8-12-26-17-15-10-9-14(21(23)24)13-16(15)20(3)19(22)18(17)25-11-5-2/h5,9-10,13H,2,4,6-8,11-12H2,1,3H3.
What are the key properties of 4-hexoxy-1-methyl-7-nitro-3-prop-2-enoxyquinolin-2-one?
4-hexoxy-1-methyl-7-nitro-3-prop-2-enoxyquinolin-2-one has a molecular weight of 360.41 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-1-methyl-7-nitro-3-prop-2-enoxyquinolin-2-one is sourced from PubChem (CID 23300603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).