9-(2,4-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C25H21NO5 — CID 22426269

IUPAC9-(2,4-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCOc1ccc(N2COc3ccc4c(-c5ccccc5)cc(=O)oc4c3C2)c(OC)c1
InChIInChI=1S/C25H21NO5/c1-28-17-8-10-21(23(12-17)29-2)26-14-20-22(30-15-26)11-9-18-19(13-24(27)31-25(18)20)16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3
InChIKeyWSECNJUTLPTIIN-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.83
Rot. Bonds4

About 9-(2,4-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

9-(2,4-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 22426269) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is 9-(2,4-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name9-(2,4-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID22426269
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name9-(2,4-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCOc1ccc(N2COc3ccc4c(-c5ccccc5)cc(=O)oc4c3C2)c(OC)c1
InChIInChI=1S/C25H21NO5/c1-28-17-8-10-21(23(12-17)29-2)26-14-20-22(30-15-26)11-9-18-19(13-24(27)31-25(18)20)16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3
InChIKeyWSECNJUTLPTIIN-UHFFFAOYSA-N
XLogP4.83
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 9-(2,4-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 22426269) is 9-(2,4-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 9-(2,4-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 9-(2,4-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is COc1ccc(N2COc3ccc4c(-c5ccccc5)cc(=O)oc4c3C2)c(OC)c1.
What is the InChIKey of 9-(2,4-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is WSECNJUTLPTIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c1-28-17-8-10-21(23(12-17)29-2)26-14-20-22(30-15-26)11-9-18-19(13-24(27)31-25(18)20)16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3.
What are the key properties of 9-(2,4-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
9-(2,4-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 415.45 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 22426269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).