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

C28H26ClNO3 — CID 3282031

IUPAC3-benzyl-6-chloro-4-methyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1cc(C)c(N2COc3c(Cl)cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)c(C)c1
InChIInChI=1S/C28H26ClNO3/c1-16-10-17(2)25(18(3)11-16)30-14-23-26-21(13-24(29)27(23)32-15-30)19(4)22(28(31)33-26)12-20-8-6-5-7-9-20/h5-11,13H,12,14-15H2,1-4H3
InChIKeyAZDZOZHWNJKALP-UHFFFAOYSA-N
MW459.97 g/mol
LogP6.63
Rot. Bonds3

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

3-benzyl-6-chloro-4-methyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3282031) has the molecular formula C28H26ClNO3 and a molecular weight of 459.97 g/mol. Its IUPAC name is 3-benzyl-6-chloro-4-methyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name3-benzyl-6-chloro-4-methyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID3282031
Molecular FormulaC28H26ClNO3
Molecular Weight459.97 g/mol
Exact Mass459.16
IUPAC Name3-benzyl-6-chloro-4-methyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1cc(C)c(N2COc3c(Cl)cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)c(C)c1
InChIInChI=1S/C28H26ClNO3/c1-16-10-17(2)25(18(3)11-16)30-14-23-26-21(13-24(29)27(23)32-15-30)19(4)22(28(31)33-26)12-20-8-6-5-7-9-20/h5-11,13H,12,14-15H2,1-4H3
InChIKeyAZDZOZHWNJKALP-UHFFFAOYSA-N
XLogP6.63
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.97
LogP ≤ 56.63
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-benzyl-6-chloro-4-methyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 3-benzyl-6-chloro-4-methyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3282031) is 3-benzyl-6-chloro-4-methyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 3-benzyl-6-chloro-4-methyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 3-benzyl-6-chloro-4-methyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is Cc1cc(C)c(N2COc3c(Cl)cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)c(C)c1.
What is the InChIKey of 3-benzyl-6-chloro-4-methyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is AZDZOZHWNJKALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO3/c1-16-10-17(2)25(18(3)11-16)30-14-23-26-21(13-24(29)27(23)32-15-30)19(4)22(28(31)33-26)12-20-8-6-5-7-9-20/h5-11,13H,12,14-15H2,1-4H3.
What are the key properties of 3-benzyl-6-chloro-4-methyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
3-benzyl-6-chloro-4-methyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 459.97 g/mol, XLogP of 6.63, 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-4-methyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3282031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).