3-(2,4-dimethoxyphenyl)-9-(1,1-dioxothiolan-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one;propan-2-ol

C26H31NO8S — CID 71779857

IUPAC3-(2,4-dimethoxyphenyl)-9-(1,1-dioxothiolan-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one;propan-2-ol
SMILESCC(C)O.COc1ccc(-c2cc3ccc4c(c3oc2=O)CN(C2CCS(=O)(=O)C2)CO4)c(OC)c1
InChIInChI=1S/C23H23NO7S.C3H8O/c1-28-16-4-5-17(21(10-16)29-2)18-9-14-3-6-20-19(22(14)31-23(18)25)11-24(13-30-20)15-7-8-32(26,27)12-15;1-3(2)4/h3-6,9-10,15H,7-8,11-13H2,1-2H3;3-4H,1-2H3
InChIKeyIJJNXHRWQRLQQM-UHFFFAOYSA-N
MW517.60 g/mol
LogP3.20
Rot. Bonds4

About 3-(2,4-dimethoxyphenyl)-9-(1,1-dioxothiolan-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one;propan-2-ol

3-(2,4-dimethoxyphenyl)-9-(1,1-dioxothiolan-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one;propan-2-ol (PubChem CID 71779857) has the molecular formula C26H31NO8S and a molecular weight of 517.60 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-9-(1,1-dioxothiolan-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one;propan-2-ol.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-9-(1,1-dioxothiolan-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one;propan-2-ol
PubChem CID71779857
Molecular FormulaC26H31NO8S
Molecular Weight517.60 g/mol
Exact Mass517.18
IUPAC Name3-(2,4-dimethoxyphenyl)-9-(1,1-dioxothiolan-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one;propan-2-ol
SMILESCC(C)O.COc1ccc(-c2cc3ccc4c(c3oc2=O)CN(C2CCS(=O)(=O)C2)CO4)c(OC)c1
InChIInChI=1S/C23H23NO7S.C3H8O/c1-28-16-4-5-17(21(10-16)29-2)18-9-14-3-6-20-19(22(14)31-23(18)25)11-24(13-30-20)15-7-8-32(26,27)12-15;1-3(2)4/h3-6,9-10,15H,7-8,11-13H2,1-2H3;3-4H,1-2H3
InChIKeyIJJNXHRWQRLQQM-UHFFFAOYSA-N
XLogP3.20
TPSA115.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(2,4-dimethoxyphenyl)-9-(1,1-dioxothiolan-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one;propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-9-(1,1-dioxothiolan-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one;propan-2-ol?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-9-(1,1-dioxothiolan-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one;propan-2-ol (CID 71779857) is 3-(2,4-dimethoxyphenyl)-9-(1,1-dioxothiolan-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one;propan-2-ol.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-9-(1,1-dioxothiolan-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one;propan-2-ol?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-9-(1,1-dioxothiolan-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one;propan-2-ol is CC(C)O.COc1ccc(-c2cc3ccc4c(c3oc2=O)CN(C2CCS(=O)(=O)C2)CO4)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-9-(1,1-dioxothiolan-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one;propan-2-ol?
The InChIKey is IJJNXHRWQRLQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO7S.C3H8O/c1-28-16-4-5-17(21(10-16)29-2)18-9-14-3-6-20-19(22(14)31-23(18)25)11-24(13-30-20)15-7-8-32(26,27)12-15;1-3(2)4/h3-6,9-10,15H,7-8,11-13H2,1-2H3;3-4H,1-2H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-9-(1,1-dioxothiolan-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one;propan-2-ol?
3-(2,4-dimethoxyphenyl)-9-(1,1-dioxothiolan-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one;propan-2-ol has a molecular weight of 517.60 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-9-(1,1-dioxothiolan-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one;propan-2-ol is sourced from PubChem (CID 71779857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).