[3-(2-chlorophenoxy)-4-oxochromen-7-yl] methyl carbonate

C17H11ClO6 — CID 700716

IUPAC[3-(2-chlorophenoxy)-4-oxochromen-7-yl] methyl carbonate
SMILESCOC(=O)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1
InChIInChI=1S/C17H11ClO6/c1-21-17(20)23-10-6-7-11-14(8-10)22-9-15(16(11)19)24-13-5-3-2-4-12(13)18/h2-9H,1H3
InChIKeyDMZYQNQPGUXYBN-UHFFFAOYSA-N
MW346.72 g/mol
LogP4.38
Rot. Bonds3

About [3-(2-chlorophenoxy)-4-oxochromen-7-yl] methyl carbonate

[3-(2-chlorophenoxy)-4-oxochromen-7-yl] methyl carbonate (PubChem CID 700716) has the molecular formula C17H11ClO6 and a molecular weight of 346.72 g/mol. Its IUPAC name is [3-(2-chlorophenoxy)-4-oxochromen-7-yl] methyl carbonate.

Molecular Properties

Compound Name[3-(2-chlorophenoxy)-4-oxochromen-7-yl] methyl carbonate
PubChem CID700716
Molecular FormulaC17H11ClO6
Molecular Weight346.72 g/mol
Exact Mass346.02
IUPAC Name[3-(2-chlorophenoxy)-4-oxochromen-7-yl] methyl carbonate
SMILESCOC(=O)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1
InChIInChI=1S/C17H11ClO6/c1-21-17(20)23-10-6-7-11-14(8-10)22-9-15(16(11)19)24-13-5-3-2-4-12(13)18/h2-9H,1H3
InChIKeyDMZYQNQPGUXYBN-UHFFFAOYSA-N
XLogP4.38
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.72
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenoxy)-4-oxochromen-7-yl] methyl carbonate?
The IUPAC name of [3-(2-chlorophenoxy)-4-oxochromen-7-yl] methyl carbonate (CID 700716) is [3-(2-chlorophenoxy)-4-oxochromen-7-yl] methyl carbonate.
What is the SMILES notation for [3-(2-chlorophenoxy)-4-oxochromen-7-yl] methyl carbonate?
The canonical SMILES for [3-(2-chlorophenoxy)-4-oxochromen-7-yl] methyl carbonate is COC(=O)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1.
What is the InChIKey of [3-(2-chlorophenoxy)-4-oxochromen-7-yl] methyl carbonate?
The InChIKey is DMZYQNQPGUXYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO6/c1-21-17(20)23-10-6-7-11-14(8-10)22-9-15(16(11)19)24-13-5-3-2-4-12(13)18/h2-9H,1H3.
What are the key properties of [3-(2-chlorophenoxy)-4-oxochromen-7-yl] methyl carbonate?
[3-(2-chlorophenoxy)-4-oxochromen-7-yl] methyl carbonate has a molecular weight of 346.72 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenoxy)-4-oxochromen-7-yl] methyl carbonate is sourced from PubChem (CID 700716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).