6,7a-dibenzyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione

C27H19Cl2NO3 — CID 15442608

IUPAC6,7a-dibenzyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
SMILESO=C1C=C(Cc2ccccc2)C(=O)C2(Cc3ccccc3)ON=C(c3c(Cl)cccc3Cl)C12
InChIInChI=1S/C27H19Cl2NO3/c28-20-12-7-13-21(29)23(20)25-24-22(31)15-19(14-17-8-3-1-4-9-17)26(32)27(24,33-30-25)16-18-10-5-2-6-11-18/h1-13,15,24H,14,16H2
InChIKeyXHHGSGSMJQYVIZ-UHFFFAOYSA-N
MW476.36 g/mol
LogP5.65
Rot. Bonds5

About 6,7a-dibenzyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione

6,7a-dibenzyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione (PubChem CID 15442608) has the molecular formula C27H19Cl2NO3 and a molecular weight of 476.36 g/mol. Its IUPAC name is 6,7a-dibenzyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione.

Molecular Properties

Compound Name6,7a-dibenzyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
PubChem CID15442608
Molecular FormulaC27H19Cl2NO3
Molecular Weight476.36 g/mol
Exact Mass475.07
IUPAC Name6,7a-dibenzyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
SMILESO=C1C=C(Cc2ccccc2)C(=O)C2(Cc3ccccc3)ON=C(c3c(Cl)cccc3Cl)C12
InChIInChI=1S/C27H19Cl2NO3/c28-20-12-7-13-21(29)23(20)25-24-22(31)15-19(14-17-8-3-1-4-9-17)26(32)27(24,33-30-25)16-18-10-5-2-6-11-18/h1-13,15,24H,14,16H2
InChIKeyXHHGSGSMJQYVIZ-UHFFFAOYSA-N
XLogP5.65
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.36
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5S,7R,11R)-1,11-bis(4-chlorophenyl)-2,10-bis(2,6-dichlorophenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.45]pentadeca-2,9-dien-6-one
CID 139065743
3,10-Bis(2,6-dichlorophenyl)-4,11-diphenyl-1,8-dioxa-2,9-diazadispiro[4.1.4.4]pentadeca-2,9-dien-6-one
CID 139066151
3'-(2,6-dichlorophenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one
CID 11791834
3-(2,6-dichlorophenyl)-5,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione
CID 13228177
3-(2,6-dichlorophenyl)-6,7a-dimethyl-3aH-1,2-benzoxazole-4,7-dione
CID 13228180
6-tert-butyl-3-(2,6-dichlorophenyl)-7a-methyl-3aH-1,2-benzoxazole-4,7-dione
CID 13228185
3-(2,6-dichlorophenyl)-9a-methyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione
CID 13228186
3-(2,6-dichlorophenyl)-6,7a-di(propan-2-yl)-3aH-1,2-benzoxazole-4,7-dione
CID 13228187
7a-tert-butyl-3-(2,6-dichlorophenyl)-5-methyl-3aH-1,2-benzoxazole-4,7-dione
CID 13228188
5,7a-ditert-butyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 13228189
6,7a-ditert-butyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 13228190
6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 13228206

Frequently Asked Questions

What is the IUPAC name of 6,7a-dibenzyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione?
The IUPAC name of 6,7a-dibenzyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione (CID 15442608) is 6,7a-dibenzyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione.
What is the SMILES notation for 6,7a-dibenzyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione?
The canonical SMILES for 6,7a-dibenzyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione is O=C1C=C(Cc2ccccc2)C(=O)C2(Cc3ccccc3)ON=C(c3c(Cl)cccc3Cl)C12.
What is the InChIKey of 6,7a-dibenzyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione?
The InChIKey is XHHGSGSMJQYVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2NO3/c28-20-12-7-13-21(29)23(20)25-24-22(31)15-19(14-17-8-3-1-4-9-17)26(32)27(24,33-30-25)16-18-10-5-2-6-11-18/h1-13,15,24H,14,16H2.
What are the key properties of 6,7a-dibenzyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione?
6,7a-dibenzyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione has a molecular weight of 476.36 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7a-dibenzyl-3-(2,6-dichlorophenyl)-3aH-1,2-benzoxazole-4,7-dione is sourced from PubChem (CID 15442608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).