8-ethyl-2-(4-methoxyphenyl)-5,9-dimethyl-3H-pyrano[3,2-g][1,4]benzoxazin-7-one

C22H21NO4 — CID 155814912

IUPAC8-ethyl-2-(4-methoxyphenyl)-5,9-dimethyl-3H-pyrano[3,2-g][1,4]benzoxazin-7-one
SMILESCCc1c(C)c2cc3c(c(C)c2oc1=O)OCC(c1ccc(OC)cc1)=N3
InChIInChI=1S/C22H21NO4/c1-5-16-12(2)17-10-18-21(13(3)20(17)27-22(16)24)26-11-19(23-18)14-6-8-15(25-4)9-7-14/h6-10H,5,11H2,1-4H3
InChIKeyRJLIZZVYLGQASW-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.49
Rot. Bonds3

About 8-ethyl-2-(4-methoxyphenyl)-5,9-dimethyl-3H-pyrano[3,2-g][1,4]benzoxazin-7-one

8-ethyl-2-(4-methoxyphenyl)-5,9-dimethyl-3H-pyrano[3,2-g][1,4]benzoxazin-7-one (PubChem CID 155814912) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 8-ethyl-2-(4-methoxyphenyl)-5,9-dimethyl-3H-pyrano[3,2-g][1,4]benzoxazin-7-one.

Molecular Properties

Compound Name8-ethyl-2-(4-methoxyphenyl)-5,9-dimethyl-3H-pyrano[3,2-g][1,4]benzoxazin-7-one
PubChem CID155814912
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name8-ethyl-2-(4-methoxyphenyl)-5,9-dimethyl-3H-pyrano[3,2-g][1,4]benzoxazin-7-one
SMILESCCc1c(C)c2cc3c(c(C)c2oc1=O)OCC(c1ccc(OC)cc1)=N3
InChIInChI=1S/C22H21NO4/c1-5-16-12(2)17-10-18-21(13(3)20(17)27-22(16)24)26-11-19(23-18)14-6-8-15(25-4)9-7-14/h6-10H,5,11H2,1-4H3
InChIKeyRJLIZZVYLGQASW-UHFFFAOYSA-N
XLogP4.49
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-(4-methoxyphenyl)-5,9-dimethyl-3H-pyrano[3,2-g][1,4]benzoxazin-7-one?
The IUPAC name of 8-ethyl-2-(4-methoxyphenyl)-5,9-dimethyl-3H-pyrano[3,2-g][1,4]benzoxazin-7-one (CID 155814912) is 8-ethyl-2-(4-methoxyphenyl)-5,9-dimethyl-3H-pyrano[3,2-g][1,4]benzoxazin-7-one.
What is the SMILES notation for 8-ethyl-2-(4-methoxyphenyl)-5,9-dimethyl-3H-pyrano[3,2-g][1,4]benzoxazin-7-one?
The canonical SMILES for 8-ethyl-2-(4-methoxyphenyl)-5,9-dimethyl-3H-pyrano[3,2-g][1,4]benzoxazin-7-one is CCc1c(C)c2cc3c(c(C)c2oc1=O)OCC(c1ccc(OC)cc1)=N3.
What is the InChIKey of 8-ethyl-2-(4-methoxyphenyl)-5,9-dimethyl-3H-pyrano[3,2-g][1,4]benzoxazin-7-one?
The InChIKey is RJLIZZVYLGQASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-5-16-12(2)17-10-18-21(13(3)20(17)27-22(16)24)26-11-19(23-18)14-6-8-15(25-4)9-7-14/h6-10H,5,11H2,1-4H3.
What are the key properties of 8-ethyl-2-(4-methoxyphenyl)-5,9-dimethyl-3H-pyrano[3,2-g][1,4]benzoxazin-7-one?
8-ethyl-2-(4-methoxyphenyl)-5,9-dimethyl-3H-pyrano[3,2-g][1,4]benzoxazin-7-one has a molecular weight of 363.41 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-(4-methoxyphenyl)-5,9-dimethyl-3H-pyrano[3,2-g][1,4]benzoxazin-7-one is sourced from PubChem (CID 155814912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).