[4-butoxy-1-butyl-2-oxo-7-(prop-2-enylamino)quinolin-3-yl] formate

C21H28N2O4 — CID 23301053

IUPAC[4-butoxy-1-butyl-2-oxo-7-(prop-2-enylamino)quinolin-3-yl] formate
SMILESC=CCNc1ccc2c(OCCCC)c(OC=O)c(=O)n(CCCC)c2c1
InChIInChI=1S/C21H28N2O4/c1-4-7-12-23-18-14-16(22-11-6-3)9-10-17(18)19(26-13-8-5-2)20(21(23)25)27-15-24/h6,9-10,14-15,22H,3-5,7-8,11-13H2,1-2H3
InChIKeyHJSVEYPCTDDQSN-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.11
Rot. Bonds12

About [4-butoxy-1-butyl-2-oxo-7-(prop-2-enylamino)quinolin-3-yl] formate

[4-butoxy-1-butyl-2-oxo-7-(prop-2-enylamino)quinolin-3-yl] formate (PubChem CID 23301053) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is [4-butoxy-1-butyl-2-oxo-7-(prop-2-enylamino)quinolin-3-yl] formate.

Molecular Properties

Compound Name[4-butoxy-1-butyl-2-oxo-7-(prop-2-enylamino)quinolin-3-yl] formate
PubChem CID23301053
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name[4-butoxy-1-butyl-2-oxo-7-(prop-2-enylamino)quinolin-3-yl] formate
SMILESC=CCNc1ccc2c(OCCCC)c(OC=O)c(=O)n(CCCC)c2c1
InChIInChI=1S/C21H28N2O4/c1-4-7-12-23-18-14-16(22-11-6-3)9-10-17(18)19(26-13-8-5-2)20(21(23)25)27-15-24/h6,9-10,14-15,22H,3-5,7-8,11-13H2,1-2H3
InChIKeyHJSVEYPCTDDQSN-UHFFFAOYSA-N
XLogP4.11
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-butoxy-1-butyl-2-oxo-7-(prop-2-enylamino)quinolin-3-yl] formate?
The IUPAC name of [4-butoxy-1-butyl-2-oxo-7-(prop-2-enylamino)quinolin-3-yl] formate (CID 23301053) is [4-butoxy-1-butyl-2-oxo-7-(prop-2-enylamino)quinolin-3-yl] formate.
What is the SMILES notation for [4-butoxy-1-butyl-2-oxo-7-(prop-2-enylamino)quinolin-3-yl] formate?
The canonical SMILES for [4-butoxy-1-butyl-2-oxo-7-(prop-2-enylamino)quinolin-3-yl] formate is C=CCNc1ccc2c(OCCCC)c(OC=O)c(=O)n(CCCC)c2c1.
What is the InChIKey of [4-butoxy-1-butyl-2-oxo-7-(prop-2-enylamino)quinolin-3-yl] formate?
The InChIKey is HJSVEYPCTDDQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-4-7-12-23-18-14-16(22-11-6-3)9-10-17(18)19(26-13-8-5-2)20(21(23)25)27-15-24/h6,9-10,14-15,22H,3-5,7-8,11-13H2,1-2H3.
What are the key properties of [4-butoxy-1-butyl-2-oxo-7-(prop-2-enylamino)quinolin-3-yl] formate?
[4-butoxy-1-butyl-2-oxo-7-(prop-2-enylamino)quinolin-3-yl] formate has a molecular weight of 372.47 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butoxy-1-butyl-2-oxo-7-(prop-2-enylamino)quinolin-3-yl] formate is sourced from PubChem (CID 23301053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).