2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene;(4-oxo-3-phenylchromen-7-yl) acetate

C23H14Cl2O5 — CID 175439695

IUPAC2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene;(4-oxo-3-phenylchromen-7-yl) acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1.Clc1ccc2c(Cl)c1O2
InChIInChI=1S/C17H12O4.C6H2Cl2O/c1-11(18)21-13-7-8-14-16(9-13)20-10-15(17(14)19)12-5-3-2-4-6-12;7-3-1-2-4-5(8)6(3)9-4/h2-10H,1H3;1-2H
InChIKeyXTOOHNBXTPVCQD-UHFFFAOYSA-N
MW441.27 g/mol
LogP6.48
Rot. Bonds2

About 2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene;(4-oxo-3-phenylchromen-7-yl) acetate

2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene;(4-oxo-3-phenylchromen-7-yl) acetate (PubChem CID 175439695) has the molecular formula C23H14Cl2O5 and a molecular weight of 441.27 g/mol. Its IUPAC name is 2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene;(4-oxo-3-phenylchromen-7-yl) acetate.

Molecular Properties

Compound Name2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene;(4-oxo-3-phenylchromen-7-yl) acetate
PubChem CID175439695
Molecular FormulaC23H14Cl2O5
Molecular Weight441.27 g/mol
Exact Mass440.02
IUPAC Name2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene;(4-oxo-3-phenylchromen-7-yl) acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1.Clc1ccc2c(Cl)c1O2
InChIInChI=1S/C17H12O4.C6H2Cl2O/c1-11(18)21-13-7-8-14-16(9-13)20-10-15(17(14)19)12-5-3-2-4-6-12;7-3-1-2-4-5(8)6(3)9-4/h2-10H,1H3;1-2H
InChIKeyXTOOHNBXTPVCQD-UHFFFAOYSA-N
XLogP6.48
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.27
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene;(4-oxo-3-phenylchromen-7-yl) acetate?
The IUPAC name of 2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene;(4-oxo-3-phenylchromen-7-yl) acetate (CID 175439695) is 2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene;(4-oxo-3-phenylchromen-7-yl) acetate.
What is the SMILES notation for 2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene;(4-oxo-3-phenylchromen-7-yl) acetate?
The canonical SMILES for 2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene;(4-oxo-3-phenylchromen-7-yl) acetate is CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1.Clc1ccc2c(Cl)c1O2.
What is the InChIKey of 2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene;(4-oxo-3-phenylchromen-7-yl) acetate?
The InChIKey is XTOOHNBXTPVCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4.C6H2Cl2O/c1-11(18)21-13-7-8-14-16(9-13)20-10-15(17(14)19)12-5-3-2-4-6-12;7-3-1-2-4-5(8)6(3)9-4/h2-10H,1H3;1-2H.
What are the key properties of 2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene;(4-oxo-3-phenylchromen-7-yl) acetate?
2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene;(4-oxo-3-phenylchromen-7-yl) acetate has a molecular weight of 441.27 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene;(4-oxo-3-phenylchromen-7-yl) acetate is sourced from PubChem (CID 175439695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).