3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one

C24H34N2O5 — CID 23300817

IUPAC3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one
SMILESCCCCCCn1c(=O)c(OCCCC)c(OCC=C(C)C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C24H34N2O5/c1-5-7-9-10-14-25-21-17-19(26(28)29)11-12-20(21)22(31-16-13-18(3)4)23(24(25)27)30-15-8-6-2/h11-13,17H,5-10,14-16H2,1-4H3
InChIKeyUTXZYYOLNRPGME-UHFFFAOYSA-N
MW430.55 g/mol
LogP6.01
Rot. Bonds13

About 3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one

3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one (PubChem CID 23300817) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one.

Molecular Properties

Compound Name3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one
PubChem CID23300817
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one
SMILESCCCCCCn1c(=O)c(OCCCC)c(OCC=C(C)C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C24H34N2O5/c1-5-7-9-10-14-25-21-17-19(26(28)29)11-12-20(21)22(31-16-13-18(3)4)23(24(25)27)30-15-8-6-2/h11-13,17H,5-10,14-16H2,1-4H3
InChIKeyUTXZYYOLNRPGME-UHFFFAOYSA-N
XLogP6.01
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 56.01
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 3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one?
The IUPAC name of 3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one (CID 23300817) is 3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one.
What is the SMILES notation for 3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one?
The canonical SMILES for 3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one is CCCCCCn1c(=O)c(OCCCC)c(OCC=C(C)C)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one?
The InChIKey is UTXZYYOLNRPGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-5-7-9-10-14-25-21-17-19(26(28)29)11-12-20(21)22(31-16-13-18(3)4)23(24(25)27)30-15-8-6-2/h11-13,17H,5-10,14-16H2,1-4H3.
What are the key properties of 3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one?
3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one has a molecular weight of 430.55 g/mol, XLogP of 6.01, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one is sourced from PubChem (CID 23300817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).