3-(2,4-dimethylphenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one

C23H23NO3 — CID 4641180

IUPAC3-(2,4-dimethylphenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
SMILESCc1ccc(N2COc3ccc4c5c(c(=O)oc4c3C2)CCCC5)c(C)c1
InChIInChI=1S/C23H23NO3/c1-14-7-9-20(15(2)11-14)24-12-19-21(26-13-24)10-8-17-16-5-3-4-6-18(16)23(25)27-22(17)19/h7-11H,3-6,12-13H2,1-2H3
InChIKeyWXJUSOWWWCLLOH-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.65
Rot. Bonds1

About 3-(2,4-dimethylphenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one

3-(2,4-dimethylphenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one (PubChem CID 4641180) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
PubChem CID4641180
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name3-(2,4-dimethylphenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
SMILESCc1ccc(N2COc3ccc4c5c(c(=O)oc4c3C2)CCCC5)c(C)c1
InChIInChI=1S/C23H23NO3/c1-14-7-9-20(15(2)11-14)24-12-19-21(26-13-24)10-8-17-16-5-3-4-6-18(16)23(25)27-22(17)19/h7-11H,3-6,12-13H2,1-2H3
InChIKeyWXJUSOWWWCLLOH-UHFFFAOYSA-N
XLogP4.65
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The IUPAC name of 3-(2,4-dimethylphenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one (CID 4641180) is 3-(2,4-dimethylphenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one is Cc1ccc(N2COc3ccc4c5c(c(=O)oc4c3C2)CCCC5)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
The InChIKey is WXJUSOWWWCLLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-14-7-9-20(15(2)11-14)24-12-19-21(26-13-24)10-8-17-16-5-3-4-6-18(16)23(25)27-22(17)19/h7-11H,3-6,12-13H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one?
3-(2,4-dimethylphenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one has a molecular weight of 361.44 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one is sourced from PubChem (CID 4641180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).