4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one

C24H32N2O5 — CID 54204694

IUPAC4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one
SMILESCCCCOc1c(OCC=C(C)CCC=C(C)C)c(=O)n(C)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C24H32N2O5/c1-6-7-14-30-22-20-12-11-19(26(28)29)16-21(20)25(5)24(27)23(22)31-15-13-18(4)10-8-9-17(2)3/h9,11-13,16H,6-8,10,14-15H2,1-5H3
InChIKeyPRRJCMRDPBRJLF-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.70
Rot. Bonds11

About 4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one

4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one (PubChem CID 54204694) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one.

Molecular Properties

Compound Name4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one
PubChem CID54204694
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one
SMILESCCCCOc1c(OCC=C(C)CCC=C(C)C)c(=O)n(C)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C24H32N2O5/c1-6-7-14-30-22-20-12-11-19(26(28)29)16-21(20)25(5)24(27)23(22)31-15-13-18(4)10-8-9-17(2)3/h9,11-13,16H,6-8,10,14-15H2,1-5H3
InChIKeyPRRJCMRDPBRJLF-UHFFFAOYSA-N
XLogP5.70
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.70
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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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one?
The IUPAC name of 4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one (CID 54204694) is 4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one.
What is the SMILES notation for 4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one?
The canonical SMILES for 4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one is CCCCOc1c(OCC=C(C)CCC=C(C)C)c(=O)n(C)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one?
The InChIKey is PRRJCMRDPBRJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-6-7-14-30-22-20-12-11-19(26(28)29)16-21(20)25(5)24(27)23(22)31-15-13-18(4)10-8-9-17(2)3/h9,11-13,16H,6-8,10,14-15H2,1-5H3.
What are the key properties of 4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one?
4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one has a molecular weight of 428.53 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one is sourced from PubChem (CID 54204694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).