3-acetyl-5-(3-acetyl-6-chloro-2-oxo-1,3-benzoxazole-5-carbonyl)-6-chloro-1,3-benzoxazol-2-one

C19H10Cl2N2O7 — CID 23993912

IUPAC3-acetyl-5-(3-acetyl-6-chloro-2-oxo-1,3-benzoxazole-5-carbonyl)-6-chloro-1,3-benzoxazol-2-one
SMILESCC(=O)n1c(=O)oc2cc(Cl)c(C(=O)c3cc4c(cc3Cl)oc(=O)n4C(C)=O)cc21
InChIInChI=1S/C19H10Cl2N2O7/c1-7(24)22-13-3-9(11(20)5-15(13)29-18(22)27)17(26)10-4-14-16(6-12(10)21)30-19(28)23(14)8(2)25/h3-6H,1-2H3
InChIKeyDMMURCYQSSQBIH-UHFFFAOYSA-N
MW449.20 g/mol
LogP3.36
Rot. Bonds2

About 3-acetyl-5-(3-acetyl-6-chloro-2-oxo-1,3-benzoxazole-5-carbonyl)-6-chloro-1,3-benzoxazol-2-one

3-acetyl-5-(3-acetyl-6-chloro-2-oxo-1,3-benzoxazole-5-carbonyl)-6-chloro-1,3-benzoxazol-2-one (PubChem CID 23993912) has the molecular formula C19H10Cl2N2O7 and a molecular weight of 449.20 g/mol. Its IUPAC name is 3-acetyl-5-(3-acetyl-6-chloro-2-oxo-1,3-benzoxazole-5-carbonyl)-6-chloro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-acetyl-5-(3-acetyl-6-chloro-2-oxo-1,3-benzoxazole-5-carbonyl)-6-chloro-1,3-benzoxazol-2-one
PubChem CID23993912
Molecular FormulaC19H10Cl2N2O7
Molecular Weight449.20 g/mol
Exact Mass447.99
IUPAC Name3-acetyl-5-(3-acetyl-6-chloro-2-oxo-1,3-benzoxazole-5-carbonyl)-6-chloro-1,3-benzoxazol-2-one
SMILESCC(=O)n1c(=O)oc2cc(Cl)c(C(=O)c3cc4c(cc3Cl)oc(=O)n4C(C)=O)cc21
InChIInChI=1S/C19H10Cl2N2O7/c1-7(24)22-13-3-9(11(20)5-15(13)29-18(22)27)17(26)10-4-14-16(6-12(10)21)30-19(28)23(14)8(2)25/h3-6H,1-2H3
InChIKeyDMMURCYQSSQBIH-UHFFFAOYSA-N
XLogP3.36
TPSA121.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.20
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-(3-acetyl-6-chloro-2-oxo-1,3-benzoxazole-5-carbonyl)-6-chloro-1,3-benzoxazol-2-one?
The IUPAC name of 3-acetyl-5-(3-acetyl-6-chloro-2-oxo-1,3-benzoxazole-5-carbonyl)-6-chloro-1,3-benzoxazol-2-one (CID 23993912) is 3-acetyl-5-(3-acetyl-6-chloro-2-oxo-1,3-benzoxazole-5-carbonyl)-6-chloro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-acetyl-5-(3-acetyl-6-chloro-2-oxo-1,3-benzoxazole-5-carbonyl)-6-chloro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-acetyl-5-(3-acetyl-6-chloro-2-oxo-1,3-benzoxazole-5-carbonyl)-6-chloro-1,3-benzoxazol-2-one is CC(=O)n1c(=O)oc2cc(Cl)c(C(=O)c3cc4c(cc3Cl)oc(=O)n4C(C)=O)cc21.
What is the InChIKey of 3-acetyl-5-(3-acetyl-6-chloro-2-oxo-1,3-benzoxazole-5-carbonyl)-6-chloro-1,3-benzoxazol-2-one?
The InChIKey is DMMURCYQSSQBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2N2O7/c1-7(24)22-13-3-9(11(20)5-15(13)29-18(22)27)17(26)10-4-14-16(6-12(10)21)30-19(28)23(14)8(2)25/h3-6H,1-2H3.
What are the key properties of 3-acetyl-5-(3-acetyl-6-chloro-2-oxo-1,3-benzoxazole-5-carbonyl)-6-chloro-1,3-benzoxazol-2-one?
3-acetyl-5-(3-acetyl-6-chloro-2-oxo-1,3-benzoxazole-5-carbonyl)-6-chloro-1,3-benzoxazol-2-one has a molecular weight of 449.20 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-(3-acetyl-6-chloro-2-oxo-1,3-benzoxazole-5-carbonyl)-6-chloro-1,3-benzoxazol-2-one is sourced from PubChem (CID 23993912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).