methyl 9-(4-ethylphenyl)-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazine-3-carboxylate

C21H19NO5 — CID 6624909

IUPACmethyl 9-(4-ethylphenyl)-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazine-3-carboxylate
SMILESCCc1ccc(N2COc3ccc4cc(C(=O)OC)c(=O)oc4c3C2)cc1
InChIInChI=1S/C21H19NO5/c1-3-13-4-7-15(8-5-13)22-11-17-18(26-12-22)9-6-14-10-16(20(23)25-2)21(24)27-19(14)17/h4-10H,3,11-12H2,1-2H3
InChIKeyRALYHHYCIWUHMN-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.50
Rot. Bonds3

About methyl 9-(4-ethylphenyl)-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazine-3-carboxylate

methyl 9-(4-ethylphenyl)-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazine-3-carboxylate (PubChem CID 6624909) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 9-(4-ethylphenyl)-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-(4-ethylphenyl)-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazine-3-carboxylate
PubChem CID6624909
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Namemethyl 9-(4-ethylphenyl)-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazine-3-carboxylate
SMILESCCc1ccc(N2COc3ccc4cc(C(=O)OC)c(=O)oc4c3C2)cc1
InChIInChI=1S/C21H19NO5/c1-3-13-4-7-15(8-5-13)22-11-17-18(26-12-22)9-6-14-10-16(20(23)25-2)21(24)27-19(14)17/h4-10H,3,11-12H2,1-2H3
InChIKeyRALYHHYCIWUHMN-UHFFFAOYSA-N
XLogP3.50
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 9-(4-ethylphenyl)-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazine-3-carboxylate?
The IUPAC name of methyl 9-(4-ethylphenyl)-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazine-3-carboxylate (CID 6624909) is methyl 9-(4-ethylphenyl)-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazine-3-carboxylate.
What is the SMILES notation for methyl 9-(4-ethylphenyl)-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazine-3-carboxylate?
The canonical SMILES for methyl 9-(4-ethylphenyl)-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazine-3-carboxylate is CCc1ccc(N2COc3ccc4cc(C(=O)OC)c(=O)oc4c3C2)cc1.
What is the InChIKey of methyl 9-(4-ethylphenyl)-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazine-3-carboxylate?
The InChIKey is RALYHHYCIWUHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-3-13-4-7-15(8-5-13)22-11-17-18(26-12-22)9-6-14-10-16(20(23)25-2)21(24)27-19(14)17/h4-10H,3,11-12H2,1-2H3.
What are the key properties of methyl 9-(4-ethylphenyl)-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazine-3-carboxylate?
methyl 9-(4-ethylphenyl)-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazine-3-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(4-ethylphenyl)-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazine-3-carboxylate is sourced from PubChem (CID 6624909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).