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

C25H19Cl2NO3 — CID 3418220

IUPAC3-benzyl-6-chloro-9-(3-chlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OCN(c1cccc(Cl)c1)C3
InChIInChI=1S/C25H19Cl2NO3/c1-15-19-12-22(27)24-21(13-28(14-30-24)18-9-5-8-17(26)11-18)23(19)31-25(29)20(15)10-16-6-3-2-4-7-16/h2-9,11-12H,10,13-14H2,1H3
InChIKeyAOVOLDCBNSAFJC-UHFFFAOYSA-N
MW452.34 g/mol
LogP6.36
Rot. Bonds3

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

3-benzyl-6-chloro-9-(3-chlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3418220) has the molecular formula C25H19Cl2NO3 and a molecular weight of 452.34 g/mol. Its IUPAC name is 3-benzyl-6-chloro-9-(3-chlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name3-benzyl-6-chloro-9-(3-chlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID3418220
Molecular FormulaC25H19Cl2NO3
Molecular Weight452.34 g/mol
Exact Mass451.07
IUPAC Name3-benzyl-6-chloro-9-(3-chlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OCN(c1cccc(Cl)c1)C3
InChIInChI=1S/C25H19Cl2NO3/c1-15-19-12-22(27)24-21(13-28(14-30-24)18-9-5-8-17(26)11-18)23(19)31-25(29)20(15)10-16-6-3-2-4-7-16/h2-9,11-12H,10,13-14H2,1H3
InChIKeyAOVOLDCBNSAFJC-UHFFFAOYSA-N
XLogP6.36
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.34
LogP ≤ 56.36
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-9-(3-chlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 3-benzyl-6-chloro-9-(3-chlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3418220) is 3-benzyl-6-chloro-9-(3-chlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 3-benzyl-6-chloro-9-(3-chlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 3-benzyl-6-chloro-9-(3-chlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is Cc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OCN(c1cccc(Cl)c1)C3.
What is the InChIKey of 3-benzyl-6-chloro-9-(3-chlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is AOVOLDCBNSAFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2NO3/c1-15-19-12-22(27)24-21(13-28(14-30-24)18-9-5-8-17(26)11-18)23(19)31-25(29)20(15)10-16-6-3-2-4-7-16/h2-9,11-12H,10,13-14H2,1H3.
What are the key properties of 3-benzyl-6-chloro-9-(3-chlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
3-benzyl-6-chloro-9-(3-chlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 452.34 g/mol, XLogP of 6.36, 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-(3-chlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3418220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).