3-(2,6-dichlorophenyl)-6,7a-di(propan-2-yl)-3aH-1,2-benzoxazole-4,7-dione

C19H19Cl2NO3 — CID 13228187

IUPAC3-(2,6-dichlorophenyl)-6,7a-di(propan-2-yl)-3aH-1,2-benzoxazole-4,7-dione
SMILESCC(C)C1=CC(=O)C2C(c3c(Cl)cccc3Cl)=NOC2(C(C)C)C1=O
InChIInChI=1S/C19H19Cl2NO3/c1-9(2)11-8-14(23)16-17(15-12(20)6-5-7-13(15)21)22-25-19(16,10(3)4)18(11)24/h5-10,16H,1-4H3
InChIKeyCDUMEFVAVSQGDT-UHFFFAOYSA-N
MW380.27 g/mol
LogP4.47
Rot. Bonds3

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

3-(2,6-dichlorophenyl)-6,7a-di(propan-2-yl)-3aH-1,2-benzoxazole-4,7-dione (PubChem CID 13228187) has the molecular formula C19H19Cl2NO3 and a molecular weight of 380.27 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-6,7a-di(propan-2-yl)-3aH-1,2-benzoxazole-4,7-dione.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-6,7a-di(propan-2-yl)-3aH-1,2-benzoxazole-4,7-dione
PubChem CID13228187
Molecular FormulaC19H19Cl2NO3
Molecular Weight380.27 g/mol
Exact Mass379.07
IUPAC Name3-(2,6-dichlorophenyl)-6,7a-di(propan-2-yl)-3aH-1,2-benzoxazole-4,7-dione
SMILESCC(C)C1=CC(=O)C2C(c3c(Cl)cccc3Cl)=NOC2(C(C)C)C1=O
InChIInChI=1S/C19H19Cl2NO3/c1-9(2)11-8-14(23)16-17(15-12(20)6-5-7-13(15)21)22-25-19(16,10(3)4)18(11)24/h5-10,16H,1-4H3
InChIKeyCDUMEFVAVSQGDT-UHFFFAOYSA-N
XLogP4.47
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2,6-dichlorophenyl)-6,7a-di(propan-2-yl)-3aH-1,2-benzoxazole-4,7-dione with MolForge

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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)-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
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
5,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
CID 13425959

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-6,7a-di(propan-2-yl)-3aH-1,2-benzoxazole-4,7-dione?
The IUPAC name of 3-(2,6-dichlorophenyl)-6,7a-di(propan-2-yl)-3aH-1,2-benzoxazole-4,7-dione (CID 13228187) is 3-(2,6-dichlorophenyl)-6,7a-di(propan-2-yl)-3aH-1,2-benzoxazole-4,7-dione.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-6,7a-di(propan-2-yl)-3aH-1,2-benzoxazole-4,7-dione?
The canonical SMILES for 3-(2,6-dichlorophenyl)-6,7a-di(propan-2-yl)-3aH-1,2-benzoxazole-4,7-dione is CC(C)C1=CC(=O)C2C(c3c(Cl)cccc3Cl)=NOC2(C(C)C)C1=O.
What is the InChIKey of 3-(2,6-dichlorophenyl)-6,7a-di(propan-2-yl)-3aH-1,2-benzoxazole-4,7-dione?
The InChIKey is CDUMEFVAVSQGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO3/c1-9(2)11-8-14(23)16-17(15-12(20)6-5-7-13(15)21)22-25-19(16,10(3)4)18(11)24/h5-10,16H,1-4H3.
What are the key properties of 3-(2,6-dichlorophenyl)-6,7a-di(propan-2-yl)-3aH-1,2-benzoxazole-4,7-dione?
3-(2,6-dichlorophenyl)-6,7a-di(propan-2-yl)-3aH-1,2-benzoxazole-4,7-dione has a molecular weight of 380.27 g/mol, XLogP of 4.47, 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)-6,7a-di(propan-2-yl)-3aH-1,2-benzoxazole-4,7-dione is sourced from PubChem (CID 13228187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).