3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one

C22H30N2O5 — CID 70250628

IUPAC3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
SMILESCC=C(CC)Oc1c(OCCCC)c(=O)n(CCCC)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C22H30N2O5/c1-5-9-13-23-19-15-16(24(26)27)11-12-18(19)20(29-17(7-3)8-4)21(22(23)25)28-14-10-6-2/h7,11-12,15H,5-6,8-10,13-14H2,1-4H3
InChIKeyRFQQEVQIALJBDV-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.58
Rot. Bonds11

About 3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one

3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one (PubChem CID 70250628) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one.

Molecular Properties

Compound Name3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
PubChem CID70250628
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
SMILESCC=C(CC)Oc1c(OCCCC)c(=O)n(CCCC)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C22H30N2O5/c1-5-9-13-23-19-15-16(24(26)27)11-12-18(19)20(29-17(7-3)8-4)21(22(23)25)28-14-10-6-2/h7,11-12,15H,5-6,8-10,13-14H2,1-4H3
InChIKeyRFQQEVQIALJBDV-UHFFFAOYSA-N
XLogP5.58
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.58
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 3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one?
The IUPAC name of 3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one (CID 70250628) is 3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one.
What is the SMILES notation for 3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one?
The canonical SMILES for 3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one is CC=C(CC)Oc1c(OCCCC)c(=O)n(CCCC)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one?
The InChIKey is RFQQEVQIALJBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-5-9-13-23-19-15-16(24(26)27)11-12-18(19)20(29-17(7-3)8-4)21(22(23)25)28-14-10-6-2/h7,11-12,15H,5-6,8-10,13-14H2,1-4H3.
What are the key properties of 3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one?
3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one has a molecular weight of 402.49 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1-butyl-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one is sourced from PubChem (CID 70250628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).