ethyl 4-(3-ethyl-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate

C23H23NO5 — CID 20915636

IUPACethyl 4-(3-ethyl-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate
SMILESCCOC(=O)c1ccc(N2COc3ccc4c(C)c(CC)c(=O)oc4c3C2)cc1
InChIInChI=1S/C23H23NO5/c1-4-17-14(3)18-10-11-20-19(21(18)29-23(17)26)12-24(13-28-20)16-8-6-15(7-9-16)22(25)27-5-2/h6-11H,4-5,12-13H2,1-3H3
InChIKeyGVDOYCHAKMLGAE-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.20
Rot. Bonds4

About ethyl 4-(3-ethyl-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate

ethyl 4-(3-ethyl-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate (PubChem CID 20915636) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 4-(3-ethyl-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-ethyl-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate
PubChem CID20915636
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Nameethyl 4-(3-ethyl-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate
SMILESCCOC(=O)c1ccc(N2COc3ccc4c(C)c(CC)c(=O)oc4c3C2)cc1
InChIInChI=1S/C23H23NO5/c1-4-17-14(3)18-10-11-20-19(21(18)29-23(17)26)12-24(13-28-20)16-8-6-15(7-9-16)22(25)27-5-2/h6-11H,4-5,12-13H2,1-3H3
InChIKeyGVDOYCHAKMLGAE-UHFFFAOYSA-N
XLogP4.20
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-ethyl-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate?
The IUPAC name of ethyl 4-(3-ethyl-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate (CID 20915636) is ethyl 4-(3-ethyl-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate.
What is the SMILES notation for ethyl 4-(3-ethyl-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate?
The canonical SMILES for ethyl 4-(3-ethyl-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate is CCOC(=O)c1ccc(N2COc3ccc4c(C)c(CC)c(=O)oc4c3C2)cc1.
What is the InChIKey of ethyl 4-(3-ethyl-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate?
The InChIKey is GVDOYCHAKMLGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-4-17-14(3)18-10-11-20-19(21(18)29-23(17)26)12-24(13-28-20)16-8-6-15(7-9-16)22(25)27-5-2/h6-11H,4-5,12-13H2,1-3H3.
What are the key properties of ethyl 4-(3-ethyl-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate?
ethyl 4-(3-ethyl-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate has a molecular weight of 393.44 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-ethyl-4-methyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate is sourced from PubChem (CID 20915636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).