1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one

C23H32N2O5 — CID 70251863

IUPAC1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one
SMILESCC=C(CC)Oc1c(OC(C)C)c(=O)n(CCCCCC)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C23H32N2O5/c1-6-9-10-11-14-24-20-15-17(25(27)28)12-13-19(20)21(30-18(7-2)8-3)22(23(24)26)29-16(4)5/h7,12-13,15-16H,6,8-11,14H2,1-5H3
InChIKeyJWRMXSZYVJUBHT-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.97
Rot. Bonds11

About 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one

1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one (PubChem CID 70251863) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one.

Molecular Properties

Compound Name1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one
PubChem CID70251863
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one
SMILESCC=C(CC)Oc1c(OC(C)C)c(=O)n(CCCCCC)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C23H32N2O5/c1-6-9-10-11-14-24-20-15-17(25(27)28)12-13-19(20)21(30-18(7-2)8-3)22(23(24)26)29-16(4)5/h7,12-13,15-16H,6,8-11,14H2,1-5H3
InChIKeyJWRMXSZYVJUBHT-UHFFFAOYSA-N
XLogP5.97
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.97
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 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-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-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70251846
1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
CID 70251200
3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
CID 70250628
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
1-butyl-4-pent-2-en-3-yloxy-3-propan-2-yloxy-7-(prop-2-enylamino)quinolin-2-one
CID 70248066
1-ethyl-3-methoxy-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
CID 70248212
4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300429
4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one
CID 23300246
3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one
CID 23300817
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

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one?
The IUPAC name of 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one (CID 70251863) is 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one.
What is the SMILES notation for 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one?
The canonical SMILES for 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one is CC=C(CC)Oc1c(OC(C)C)c(=O)n(CCCCCC)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one?
The InChIKey is JWRMXSZYVJUBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-6-9-10-11-14-24-20-15-17(25(27)28)12-13-19(20)21(30-18(7-2)8-3)22(23(24)26)29-16(4)5/h7,12-13,15-16H,6,8-11,14H2,1-5H3.
What are the key properties of 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one?
1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one has a molecular weight of 416.52 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one is sourced from PubChem (CID 70251863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).