3-(3,5-dimethylphenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one

C23H25NO3 — CID 2040721

IUPAC3-(3,5-dimethylphenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
SMILESCCCc1cc(=O)oc2c(C)c3c(cc12)CN(c1cc(C)cc(C)c1)CO3
InChIInChI=1S/C23H25NO3/c1-5-6-17-11-21(25)27-23-16(4)22-18(10-20(17)23)12-24(13-26-22)19-8-14(2)7-15(3)9-19/h7-11H,5-6,12-13H2,1-4H3
InChIKeyRHNZONMOEQDGKK-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.03
Rot. Bonds3

About 3-(3,5-dimethylphenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one

3-(3,5-dimethylphenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (PubChem CID 2040721) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
PubChem CID2040721
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name3-(3,5-dimethylphenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
SMILESCCCc1cc(=O)oc2c(C)c3c(cc12)CN(c1cc(C)cc(C)c1)CO3
InChIInChI=1S/C23H25NO3/c1-5-6-17-11-21(25)27-23-16(4)22-18(10-20(17)23)12-24(13-26-22)19-8-14(2)7-15(3)9-19/h7-11H,5-6,12-13H2,1-4H3
InChIKeyRHNZONMOEQDGKK-UHFFFAOYSA-N
XLogP5.03
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.03
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-(3,5-dimethylphenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The IUPAC name of 3-(3,5-dimethylphenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (CID 2040721) is 3-(3,5-dimethylphenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The canonical SMILES for 3-(3,5-dimethylphenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is CCCc1cc(=O)oc2c(C)c3c(cc12)CN(c1cc(C)cc(C)c1)CO3.
What is the InChIKey of 3-(3,5-dimethylphenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The InChIKey is RHNZONMOEQDGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-5-6-17-11-21(25)27-23-16(4)22-18(10-20(17)23)12-24(13-26-22)19-8-14(2)7-15(3)9-19/h7-11H,5-6,12-13H2,1-4H3.
What are the key properties of 3-(3,5-dimethylphenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
3-(3,5-dimethylphenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one has a molecular weight of 363.46 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is sourced from PubChem (CID 2040721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).