3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one

C28H42N2O5 — CID 70251846

IUPAC3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
SMILESCC=C(CC)Oc1c(OCCCCCC)c(=O)n(CCCCCCCC)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C28H42N2O5/c1-5-9-11-13-14-15-19-29-25-21-22(30(32)33)17-18-24(25)26(35-23(7-3)8-4)27(28(29)31)34-20-16-12-10-6-2/h7,17-18,21H,5-6,8-16,19-20H2,1-4H3
InChIKeyXUUQDHLZJLGPLT-UHFFFAOYSA-N
MW486.65 g/mol
LogP7.92
Rot. Bonds17

About 3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one

3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one (PubChem CID 70251846) has the molecular formula C28H42N2O5 and a molecular weight of 486.65 g/mol. Its IUPAC name is 3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one.

Molecular Properties

Compound Name3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
PubChem CID70251846
Molecular FormulaC28H42N2O5
Molecular Weight486.65 g/mol
Exact Mass486.31
IUPAC Name3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
SMILESCC=C(CC)Oc1c(OCCCCCC)c(=O)n(CCCCCCCC)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C28H42N2O5/c1-5-9-11-13-14-15-19-29-25-21-22(30(32)33)17-18-24(25)26(35-23(7-3)8-4)27(28(29)31)34-20-16-12-10-6-2/h7,17-18,21H,5-6,8-16,19-20H2,1-4H3
InChIKeyXUUQDHLZJLGPLT-UHFFFAOYSA-N
XLogP7.92
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
CID 70250628
4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300429
1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one
CID 70251863
1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
CID 70251200
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70248210
4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one
CID 23300246
4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23301029
7-amino-3-butoxy-1-hexyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70248186
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
1-ethyl-3-methoxy-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
CID 70248212
4-methoxy-1-methyl-7-nitro-3-octoxyquinolin-2-one
CID 23300561

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one?
The IUPAC name of 3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one (CID 70251846) is 3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one.
What is the SMILES notation for 3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one?
The canonical SMILES for 3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one is CC=C(CC)Oc1c(OCCCCCC)c(=O)n(CCCCCCCC)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one?
The InChIKey is XUUQDHLZJLGPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O5/c1-5-9-11-13-14-15-19-29-25-21-22(30(32)33)17-18-24(25)26(35-23(7-3)8-4)27(28(29)31)34-20-16-12-10-6-2/h7,17-18,21H,5-6,8-16,19-20H2,1-4H3.
What are the key properties of 3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one?
3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one has a molecular weight of 486.65 g/mol, XLogP of 7.92, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one is sourced from PubChem (CID 70251846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).