[3-(3-chlorobenzoyl)-4-hydroxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] methyl carbonate

C17H11ClO5 — CID 70446593

IUPAC[3-(3-chlorobenzoyl)-4-hydroxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] methyl carbonate
SMILESCOC(=O)OC1=Cc2cc(C(=O)c3cccc(Cl)c3)c(O)cc21
InChIInChI=1S/C17H11ClO5/c1-22-17(21)23-15-7-10-6-13(14(19)8-12(10)15)16(20)9-3-2-4-11(18)5-9/h2-8,19H,1H3
InChIKeyVYQYEJMOMXXUEC-UHFFFAOYSA-N
MW330.72 g/mol
LogP3.87
Rot. Bonds3

About [3-(3-chlorobenzoyl)-4-hydroxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] methyl carbonate

[3-(3-chlorobenzoyl)-4-hydroxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] methyl carbonate (PubChem CID 70446593) has the molecular formula C17H11ClO5 and a molecular weight of 330.72 g/mol. Its IUPAC name is [3-(3-chlorobenzoyl)-4-hydroxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] methyl carbonate.

Molecular Properties

Compound Name[3-(3-chlorobenzoyl)-4-hydroxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] methyl carbonate
PubChem CID70446593
Molecular FormulaC17H11ClO5
Molecular Weight330.72 g/mol
Exact Mass330.03
IUPAC Name[3-(3-chlorobenzoyl)-4-hydroxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] methyl carbonate
SMILESCOC(=O)OC1=Cc2cc(C(=O)c3cccc(Cl)c3)c(O)cc21
InChIInChI=1S/C17H11ClO5/c1-22-17(21)23-15-7-10-6-13(14(19)8-12(10)15)16(20)9-3-2-4-11(18)5-9/h2-8,19H,1H3
InChIKeyVYQYEJMOMXXUEC-UHFFFAOYSA-N
XLogP3.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.72
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorobenzoyl)-4-hydroxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] methyl carbonate?
The IUPAC name of [3-(3-chlorobenzoyl)-4-hydroxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] methyl carbonate (CID 70446593) is [3-(3-chlorobenzoyl)-4-hydroxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] methyl carbonate.
What is the SMILES notation for [3-(3-chlorobenzoyl)-4-hydroxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] methyl carbonate?
The canonical SMILES for [3-(3-chlorobenzoyl)-4-hydroxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] methyl carbonate is COC(=O)OC1=Cc2cc(C(=O)c3cccc(Cl)c3)c(O)cc21.
What is the InChIKey of [3-(3-chlorobenzoyl)-4-hydroxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] methyl carbonate?
The InChIKey is VYQYEJMOMXXUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO5/c1-22-17(21)23-15-7-10-6-13(14(19)8-12(10)15)16(20)9-3-2-4-11(18)5-9/h2-8,19H,1H3.
What are the key properties of [3-(3-chlorobenzoyl)-4-hydroxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] methyl carbonate?
[3-(3-chlorobenzoyl)-4-hydroxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] methyl carbonate has a molecular weight of 330.72 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorobenzoyl)-4-hydroxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] methyl carbonate is sourced from PubChem (CID 70446593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).