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

C31H50N2O5 — CID 23300429

IUPAC4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one
SMILESCCCCCCCCOc1c(OCCCCCC)c2ccc([N+](=O)[O-])cc2n(CCCCCCCC)c1=O
InChIInChI=1S/C31H50N2O5/c1-4-7-10-13-15-17-22-32-28-25-26(33(35)36)20-21-27(28)29(37-23-18-12-9-6-3)30(31(32)34)38-24-19-16-14-11-8-5-2/h20-21,25H,4-19,22-24H2,1-3H3
InChIKeyCVHJOPZQENKWIW-UHFFFAOYSA-N
MW530.75 g/mol
LogP8.97
Rot. Bonds22

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

4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one (PubChem CID 23300429) has the molecular formula C31H50N2O5 and a molecular weight of 530.75 g/mol. Its IUPAC name is 4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one.

Molecular Properties

Compound Name4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one
PubChem CID23300429
Molecular FormulaC31H50N2O5
Molecular Weight530.75 g/mol
Exact Mass530.37
IUPAC Name4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one
SMILESCCCCCCCCOc1c(OCCCCCC)c2ccc([N+](=O)[O-])cc2n(CCCCCCCC)c1=O
InChIInChI=1S/C31H50N2O5/c1-4-7-10-13-15-17-22-32-28-25-26(33(35)36)20-21-27(28)29(37-23-18-12-9-6-3)30(31(32)34)38-24-19-16-14-11-8-5-2/h20-21,25H,4-19,22-24H2,1-3H3
InChIKeyCVHJOPZQENKWIW-UHFFFAOYSA-N
XLogP8.97
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 58.97
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'}

Analyze 4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-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

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
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-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300964
4-methoxy-1-methyl-7-nitro-3-octoxyquinolin-2-one
CID 23300561
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
7-amino-3,4-dihexoxy-1-octylquinolin-2-one
CID 23300142
7-amino-4-hexoxy-1-hexyl-3-octoxyquinolin-2-one
CID 23300339
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one
CID 23300954
1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
CID 70251200

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one?
The IUPAC name of 4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one (CID 23300429) is 4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one.
What is the SMILES notation for 4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one?
The canonical SMILES for 4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one is CCCCCCCCOc1c(OCCCCCC)c2ccc([N+](=O)[O-])cc2n(CCCCCCCC)c1=O.
What is the InChIKey of 4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one?
The InChIKey is CVHJOPZQENKWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N2O5/c1-4-7-10-13-15-17-22-32-28-25-26(33(35)36)20-21-27(28)29(37-23-18-12-9-6-3)30(31(32)34)38-24-19-16-14-11-8-5-2/h20-21,25H,4-19,22-24H2,1-3H3.
What are the key properties of 4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one?
4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one has a molecular weight of 530.75 g/mol, XLogP of 8.97, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one is sourced from PubChem (CID 23300429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).