3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C27H24ClNO3 — CID 3491131

IUPAC3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1cccc(N2COc3c(Cl)cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)c1C
InChIInChI=1S/C27H24ClNO3/c1-16-8-7-11-24(17(16)2)29-14-22-25-20(13-23(28)26(22)31-15-29)18(3)21(27(30)32-25)12-19-9-5-4-6-10-19/h4-11,13H,12,14-15H2,1-3H3
InChIKeyMPIJVIIHRZPHHL-UHFFFAOYSA-N
MW445.95 g/mol
LogP6.32
Rot. Bonds3

About 3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3491131) has the molecular formula C27H24ClNO3 and a molecular weight of 445.95 g/mol. Its IUPAC name is 3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID3491131
Molecular FormulaC27H24ClNO3
Molecular Weight445.95 g/mol
Exact Mass445.14
IUPAC Name3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1cccc(N2COc3c(Cl)cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)c1C
InChIInChI=1S/C27H24ClNO3/c1-16-8-7-11-24(17(16)2)29-14-22-25-20(13-23(28)26(22)31-15-29)18(3)21(27(30)32-25)12-19-9-5-4-6-10-19/h4-11,13H,12,14-15H2,1-3H3
InChIKeyMPIJVIIHRZPHHL-UHFFFAOYSA-N
XLogP6.32
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 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-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3491131) is 3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is Cc1cccc(N2COc3c(Cl)cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)c1C.
What is the InChIKey of 3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is MPIJVIIHRZPHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO3/c1-16-8-7-11-24(17(16)2)29-14-22-25-20(13-23(28)26(22)31-15-29)18(3)21(27(30)32-25)12-19-9-5-4-6-10-19/h4-11,13H,12,14-15H2,1-3H3.
What are the key properties of 3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 445.95 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-chloro-9-(2,3-dimethylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3491131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).