1-benzofuran-3-one;(2-chlorooxybenzoyl)oxycarbonyl 2-chlorooxybenzoate

C23H14Cl2O9 — CID 87194188

IUPAC1-benzofuran-3-one;(2-chlorooxybenzoyl)oxycarbonyl 2-chlorooxybenzoate
SMILESO=C(OC(=O)c1ccccc1OCl)OC(=O)c1ccccc1OCl.O=C1COc2ccccc21
InChIInChI=1S/C15H8Cl2O7.C8H6O2/c16-23-11-7-3-1-5-9(11)13(18)21-15(20)22-14(19)10-6-2-4-8-12(10)24-17;9-7-5-10-8-4-2-1-3-6(7)8/h1-8H;1-4H,5H2
InChIKeyFDFVYEVUYDNLAD-UHFFFAOYSA-N
MW505.26 g/mol
LogP5.15
Rot. Bonds4

About 1-benzofuran-3-one;(2-chlorooxybenzoyl)oxycarbonyl 2-chlorooxybenzoate

1-benzofuran-3-one;(2-chlorooxybenzoyl)oxycarbonyl 2-chlorooxybenzoate (PubChem CID 87194188) has the molecular formula C23H14Cl2O9 and a molecular weight of 505.26 g/mol. Its IUPAC name is 1-benzofuran-3-one;(2-chlorooxybenzoyl)oxycarbonyl 2-chlorooxybenzoate.

Molecular Properties

Compound Name1-benzofuran-3-one;(2-chlorooxybenzoyl)oxycarbonyl 2-chlorooxybenzoate
PubChem CID87194188
Molecular FormulaC23H14Cl2O9
Molecular Weight505.26 g/mol
Exact Mass504.00
IUPAC Name1-benzofuran-3-one;(2-chlorooxybenzoyl)oxycarbonyl 2-chlorooxybenzoate
SMILESO=C(OC(=O)c1ccccc1OCl)OC(=O)c1ccccc1OCl.O=C1COc2ccccc21
InChIInChI=1S/C15H8Cl2O7.C8H6O2/c16-23-11-7-3-1-5-9(11)13(18)21-15(20)22-14(19)10-6-2-4-8-12(10)24-17;9-7-5-10-8-4-2-1-3-6(7)8/h1-8H;1-4H,5H2
InChIKeyFDFVYEVUYDNLAD-UHFFFAOYSA-N
XLogP5.15
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.26
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-3-one;(2-chlorooxybenzoyl)oxycarbonyl 2-chlorooxybenzoate?
The IUPAC name of 1-benzofuran-3-one;(2-chlorooxybenzoyl)oxycarbonyl 2-chlorooxybenzoate (CID 87194188) is 1-benzofuran-3-one;(2-chlorooxybenzoyl)oxycarbonyl 2-chlorooxybenzoate.
What is the SMILES notation for 1-benzofuran-3-one;(2-chlorooxybenzoyl)oxycarbonyl 2-chlorooxybenzoate?
The canonical SMILES for 1-benzofuran-3-one;(2-chlorooxybenzoyl)oxycarbonyl 2-chlorooxybenzoate is O=C(OC(=O)c1ccccc1OCl)OC(=O)c1ccccc1OCl.O=C1COc2ccccc21.
What is the InChIKey of 1-benzofuran-3-one;(2-chlorooxybenzoyl)oxycarbonyl 2-chlorooxybenzoate?
The InChIKey is FDFVYEVUYDNLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2O7.C8H6O2/c16-23-11-7-3-1-5-9(11)13(18)21-15(20)22-14(19)10-6-2-4-8-12(10)24-17;9-7-5-10-8-4-2-1-3-6(7)8/h1-8H;1-4H,5H2.
What are the key properties of 1-benzofuran-3-one;(2-chlorooxybenzoyl)oxycarbonyl 2-chlorooxybenzoate?
1-benzofuran-3-one;(2-chlorooxybenzoyl)oxycarbonyl 2-chlorooxybenzoate has a molecular weight of 505.26 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-3-one;(2-chlorooxybenzoyl)oxycarbonyl 2-chlorooxybenzoate is sourced from PubChem (CID 87194188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).