4-butyl-5-(4-chlorophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide;ethane

C22H31ClN2O4 — CID 143332936

IUPAC4-butyl-5-(4-chlorophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide;ethane
SMILESCC.CC.CCCCc1c(C(=O)NC=O)c(NC)oc(=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O4.2C2H6/c1-3-4-5-13-14(11-6-8-12(19)9-7-11)18(24)25-17(20-2)15(13)16(23)21-10-22;2*1-2/h6-10,20H,3-5H2,1-2H3,(H,21,22,23);2*1-2H3
InChIKeyPPTFHRWSLOGSBJ-UHFFFAOYSA-N
MW422.95 g/mol
LogP5.28
Rot. Bonds7

About 4-butyl-5-(4-chlorophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide;ethane

4-butyl-5-(4-chlorophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide;ethane (PubChem CID 143332936) has the molecular formula C22H31ClN2O4 and a molecular weight of 422.95 g/mol. Its IUPAC name is 4-butyl-5-(4-chlorophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide;ethane.

Molecular Properties

Compound Name4-butyl-5-(4-chlorophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide;ethane
PubChem CID143332936
Molecular FormulaC22H31ClN2O4
Molecular Weight422.95 g/mol
Exact Mass422.20
IUPAC Name4-butyl-5-(4-chlorophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide;ethane
SMILESCC.CC.CCCCc1c(C(=O)NC=O)c(NC)oc(=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O4.2C2H6/c1-3-4-5-13-14(11-6-8-12(19)9-7-11)18(24)25-17(20-2)15(13)16(23)21-10-22;2*1-2/h6-10,20H,3-5H2,1-2H3,(H,21,22,23);2*1-2H3
InChIKeyPPTFHRWSLOGSBJ-UHFFFAOYSA-N
XLogP5.28
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.95
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-butyl-5-(4-chlorophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide;ethane with MolForge

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Related Compounds

4-butyl-3-(4-chlorophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317057
5-butyl-6-(4-chlorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304721
4-butyl-N-formyl-2-(methylamino)-6-oxo-5-phenylpyran-3-carboxamide;ethane
CID 143333145
4-butyl-5-(4-cyanophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide
CID 143333199
Methyl-[2-[8-[4-(4-methylchloranuidylbenzoyl)oxycyclohexa-1,3-dien-1-yl]oxyoctylcarbamoyl]hexa-1,3,5-trienyl]azanium
CID 164034298
4-butyl-5-(4-chlorophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide
CID 143332937
4-butyl-N-formyl-2-(methylamino)-6-oxo-5-phenylpyran-3-carboxamide
CID 143333146
[4-[8-[2-(Methylaminomethylidene)hexa-3,5-dienoylamino]octoxy]cyclohexa-1,3-dien-1-yl] 4-methylchloranuidylbenzoate
CID 164034299

Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-(4-chlorophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide;ethane?
The IUPAC name of 4-butyl-5-(4-chlorophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide;ethane (CID 143332936) is 4-butyl-5-(4-chlorophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide;ethane.
What is the SMILES notation for 4-butyl-5-(4-chlorophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide;ethane?
The canonical SMILES for 4-butyl-5-(4-chlorophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide;ethane is CC.CC.CCCCc1c(C(=O)NC=O)c(NC)oc(=O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 4-butyl-5-(4-chlorophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide;ethane?
The InChIKey is PPTFHRWSLOGSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4.2C2H6/c1-3-4-5-13-14(11-6-8-12(19)9-7-11)18(24)25-17(20-2)15(13)16(23)21-10-22;2*1-2/h6-10,20H,3-5H2,1-2H3,(H,21,22,23);2*1-2H3.
What are the key properties of 4-butyl-5-(4-chlorophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide;ethane?
4-butyl-5-(4-chlorophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide;ethane has a molecular weight of 422.95 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-(4-chlorophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide;ethane is sourced from PubChem (CID 143332936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).