1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one

C26H38N2O5 — CID 70251200

IUPAC1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
SMILESCC=C(CC)Oc1c(OCC(C)CCC)c(=O)n(CCCCCC)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C26H38N2O5/c1-6-10-11-12-16-27-23-17-20(28(30)31)14-15-22(23)24(33-21(8-3)9-4)25(26(27)29)32-18-19(5)13-7-2/h8,14-15,17,19H,6-7,9-13,16,18H2,1-5H3
InChIKeyBLZMPQUSEITWSD-UHFFFAOYSA-N
MW458.60 g/mol
LogP7.00
Rot. Bonds14

About 1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one

1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one (PubChem CID 70251200) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is 1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one.

Molecular Properties

Compound Name1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
PubChem CID70251200
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC Name1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
SMILESCC=C(CC)Oc1c(OCC(C)CCC)c(=O)n(CCCCCC)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C26H38N2O5/c1-6-10-11-12-16-27-23-17-20(28(30)31)14-15-22(23)24(33-21(8-3)9-4)25(26(27)29)32-18-19(5)13-7-2/h8,14-15,17,19H,6-7,9-13,16,18H2,1-5H3
InChIKeyBLZMPQUSEITWSD-UHFFFAOYSA-N
XLogP7.00
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.00
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one?
The IUPAC name of 1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one (CID 70251200) is 1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one.
What is the SMILES notation for 1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one?
The canonical SMILES for 1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one is CC=C(CC)Oc1c(OCC(C)CCC)c(=O)n(CCCCCC)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one?
The InChIKey is BLZMPQUSEITWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O5/c1-6-10-11-12-16-27-23-17-20(28(30)31)14-15-22(23)24(33-21(8-3)9-4)25(26(27)29)32-18-19(5)13-7-2/h8,14-15,17,19H,6-7,9-13,16,18H2,1-5H3.
What are the key properties of 1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one?
1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one has a molecular weight of 458.60 g/mol, XLogP of 7.00, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one is sourced from PubChem (CID 70251200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).