6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione

C21H24ClNO3 — CID 13228206

IUPAC6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
SMILESCC(C)(C)C1=CC(=O)C2C(c3ccc(Cl)cc3)=NOC2(C(C)(C)C)C1=O
InChIInChI=1S/C21H24ClNO3/c1-19(2,3)14-11-15(24)16-17(12-7-9-13(22)10-8-12)23-26-21(16,18(14)25)20(4,5)6/h7-11,16H,1-6H3
InChIKeyPDAIRVOGZHBIQA-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.60
Rot. Bonds1

About 6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione

6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione (PubChem CID 13228206) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is 6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione.

Molecular Properties

Compound Name6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
PubChem CID13228206
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione
SMILESCC(C)(C)C1=CC(=O)C2C(c3ccc(Cl)cc3)=NOC2(C(C)(C)C)C1=O
InChIInChI=1S/C21H24ClNO3/c1-19(2,3)14-11-15(24)16-17(12-7-9-13(22)10-8-12)23-26-21(16,18(14)25)20(4,5)6/h7-11,16H,1-6H3
InChIKeyPDAIRVOGZHBIQA-UHFFFAOYSA-N
XLogP4.60
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione?
The IUPAC name of 6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione (CID 13228206) is 6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione.
What is the SMILES notation for 6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione?
The canonical SMILES for 6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione is CC(C)(C)C1=CC(=O)C2C(c3ccc(Cl)cc3)=NOC2(C(C)(C)C)C1=O.
What is the InChIKey of 6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione?
The InChIKey is PDAIRVOGZHBIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-19(2,3)14-11-15(24)16-17(12-7-9-13(22)10-8-12)23-26-21(16,18(14)25)20(4,5)6/h7-11,16H,1-6H3.
What are the key properties of 6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione?
6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione has a molecular weight of 373.88 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7a-ditert-butyl-3-(4-chlorophenyl)-3aH-1,2-benzoxazole-4,7-dione is sourced from PubChem (CID 13228206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).