3-(2,6-dichlorophenyl)-5,7a-diethyl-3aH-1,2-benzoxazole-4,7-dione

C17H15Cl2NO3 — CID 15442604

IUPAC3-(2,6-dichlorophenyl)-5,7a-diethyl-3aH-1,2-benzoxazole-4,7-dione
SMILESCCC1=CC(=O)C2(CC)ON=C(c3c(Cl)cccc3Cl)C2C1=O
InChIInChI=1S/C17H15Cl2NO3/c1-3-9-8-12(21)17(4-2)14(16(9)22)15(20-23-17)13-10(18)6-5-7-11(13)19/h5-8,14H,3-4H2,1-2H3
InChIKeyWCHCYBBEOWEGLG-UHFFFAOYSA-N
MW352.22 g/mol
LogP3.98
Rot. Bonds3

About 3-(2,6-dichlorophenyl)-5,7a-diethyl-3aH-1,2-benzoxazole-4,7-dione

3-(2,6-dichlorophenyl)-5,7a-diethyl-3aH-1,2-benzoxazole-4,7-dione (PubChem CID 15442604) has the molecular formula C17H15Cl2NO3 and a molecular weight of 352.22 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-5,7a-diethyl-3aH-1,2-benzoxazole-4,7-dione.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-5,7a-diethyl-3aH-1,2-benzoxazole-4,7-dione
PubChem CID15442604
Molecular FormulaC17H15Cl2NO3
Molecular Weight352.22 g/mol
Exact Mass351.04
IUPAC Name3-(2,6-dichlorophenyl)-5,7a-diethyl-3aH-1,2-benzoxazole-4,7-dione
SMILESCCC1=CC(=O)C2(CC)ON=C(c3c(Cl)cccc3Cl)C2C1=O
InChIInChI=1S/C17H15Cl2NO3/c1-3-9-8-12(21)17(4-2)14(16(9)22)15(20-23-17)13-10(18)6-5-7-11(13)19/h5-8,14H,3-4H2,1-2H3
InChIKeyWCHCYBBEOWEGLG-UHFFFAOYSA-N
XLogP3.98
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-5-[(R)-3-(4-Chlorophenyl)-5-methyl-4,5-dihydroisoxazol-5-yl]-2-methylcyclohex-2-enone
CID 168326682
Pbqljwwutfmqoo-dgclksjqsa-
CID 10802808
3-(2,6-Dichlorophenyl)-7-methyl-1-oxa-2-azaspiro[4.5]dec-2-en-6-one
CID 10852553
3-(2,6-dichlorophenyl)-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
CID 11119607
3-(2,6-Dichlorophenyl)-4-methyl-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one
CID 11460220
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-5,7a-diethyl-3aH-1,2-benzoxazole-4,7-dione?
The IUPAC name of 3-(2,6-dichlorophenyl)-5,7a-diethyl-3aH-1,2-benzoxazole-4,7-dione (CID 15442604) is 3-(2,6-dichlorophenyl)-5,7a-diethyl-3aH-1,2-benzoxazole-4,7-dione.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-5,7a-diethyl-3aH-1,2-benzoxazole-4,7-dione?
The canonical SMILES for 3-(2,6-dichlorophenyl)-5,7a-diethyl-3aH-1,2-benzoxazole-4,7-dione is CCC1=CC(=O)C2(CC)ON=C(c3c(Cl)cccc3Cl)C2C1=O.
What is the InChIKey of 3-(2,6-dichlorophenyl)-5,7a-diethyl-3aH-1,2-benzoxazole-4,7-dione?
The InChIKey is WCHCYBBEOWEGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3/c1-3-9-8-12(21)17(4-2)14(16(9)22)15(20-23-17)13-10(18)6-5-7-11(13)19/h5-8,14H,3-4H2,1-2H3.
What are the key properties of 3-(2,6-dichlorophenyl)-5,7a-diethyl-3aH-1,2-benzoxazole-4,7-dione?
3-(2,6-dichlorophenyl)-5,7a-diethyl-3aH-1,2-benzoxazole-4,7-dione has a molecular weight of 352.22 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-5,7a-diethyl-3aH-1,2-benzoxazole-4,7-dione is sourced from PubChem (CID 15442604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).