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

C18H13ClO6 — CID 1188423

IUPAC[3-(2-chlorophenoxy)-4-oxochromen-7-yl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1
InChIInChI=1S/C18H13ClO6/c1-2-22-18(21)24-11-7-8-12-15(9-11)23-10-16(17(12)20)25-14-6-4-3-5-13(14)19/h3-10H,2H2,1H3
InChIKeyACFXLMZIDFRCEV-UHFFFAOYSA-N
MW360.75 g/mol
LogP4.77
Rot. Bonds4

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

[3-(2-chlorophenoxy)-4-oxochromen-7-yl] ethyl carbonate (PubChem CID 1188423) has the molecular formula C18H13ClO6 and a molecular weight of 360.75 g/mol. Its IUPAC name is [3-(2-chlorophenoxy)-4-oxochromen-7-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(2-chlorophenoxy)-4-oxochromen-7-yl] ethyl carbonate
PubChem CID1188423
Molecular FormulaC18H13ClO6
Molecular Weight360.75 g/mol
Exact Mass360.04
IUPAC Name[3-(2-chlorophenoxy)-4-oxochromen-7-yl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1
InChIInChI=1S/C18H13ClO6/c1-2-22-18(21)24-11-7-8-12-15(9-11)23-10-16(17(12)20)25-14-6-4-3-5-13(14)19/h3-10H,2H2,1H3
InChIKeyACFXLMZIDFRCEV-UHFFFAOYSA-N
XLogP4.77
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 54.77
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] ethyl carbonate?
The IUPAC name of [3-(2-chlorophenoxy)-4-oxochromen-7-yl] ethyl carbonate (CID 1188423) is [3-(2-chlorophenoxy)-4-oxochromen-7-yl] ethyl carbonate.
What is the SMILES notation for [3-(2-chlorophenoxy)-4-oxochromen-7-yl] ethyl carbonate?
The canonical SMILES for [3-(2-chlorophenoxy)-4-oxochromen-7-yl] ethyl carbonate is CCOC(=O)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1.
What is the InChIKey of [3-(2-chlorophenoxy)-4-oxochromen-7-yl] ethyl carbonate?
The InChIKey is ACFXLMZIDFRCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO6/c1-2-22-18(21)24-11-7-8-12-15(9-11)23-10-16(17(12)20)25-14-6-4-3-5-13(14)19/h3-10H,2H2,1H3.
What are the key properties of [3-(2-chlorophenoxy)-4-oxochromen-7-yl] ethyl carbonate?
[3-(2-chlorophenoxy)-4-oxochromen-7-yl] ethyl carbonate has a molecular weight of 360.75 g/mol, XLogP of 4.77, 4 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] ethyl carbonate is sourced from PubChem (CID 1188423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).