[3-(2,4-dichlorophenoxy)-4-oxochromen-7-yl] acetate

C17H10Cl2O5 — CID 984008

IUPAC[3-(2,4-dichlorophenoxy)-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3Cl)coc2c1
InChIInChI=1S/C17H10Cl2O5/c1-9(20)23-11-3-4-12-15(7-11)22-8-16(17(12)21)24-14-5-2-10(18)6-13(14)19/h2-8H,1H3
InChIKeyTXWCSHUEGWZAAH-UHFFFAOYSA-N
MW365.17 g/mol
LogP4.82
Rot. Bonds3

About [3-(2,4-dichlorophenoxy)-4-oxochromen-7-yl] acetate

[3-(2,4-dichlorophenoxy)-4-oxochromen-7-yl] acetate (PubChem CID 984008) has the molecular formula C17H10Cl2O5 and a molecular weight of 365.17 g/mol. Its IUPAC name is [3-(2,4-dichlorophenoxy)-4-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(2,4-dichlorophenoxy)-4-oxochromen-7-yl] acetate
PubChem CID984008
Molecular FormulaC17H10Cl2O5
Molecular Weight365.17 g/mol
Exact Mass363.99
IUPAC Name[3-(2,4-dichlorophenoxy)-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3Cl)coc2c1
InChIInChI=1S/C17H10Cl2O5/c1-9(20)23-11-3-4-12-15(7-11)22-8-16(17(12)21)24-14-5-2-10(18)6-13(14)19/h2-8H,1H3
InChIKeyTXWCSHUEGWZAAH-UHFFFAOYSA-N
XLogP4.82
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 54.82
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 [3-(2,4-dichlorophenoxy)-4-oxochromen-7-yl] acetate?
The IUPAC name of [3-(2,4-dichlorophenoxy)-4-oxochromen-7-yl] acetate (CID 984008) is [3-(2,4-dichlorophenoxy)-4-oxochromen-7-yl] acetate.
What is the SMILES notation for [3-(2,4-dichlorophenoxy)-4-oxochromen-7-yl] acetate?
The canonical SMILES for [3-(2,4-dichlorophenoxy)-4-oxochromen-7-yl] acetate is CC(=O)Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3Cl)coc2c1.
What is the InChIKey of [3-(2,4-dichlorophenoxy)-4-oxochromen-7-yl] acetate?
The InChIKey is TXWCSHUEGWZAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2O5/c1-9(20)23-11-3-4-12-15(7-11)22-8-16(17(12)21)24-14-5-2-10(18)6-13(14)19/h2-8H,1H3.
What are the key properties of [3-(2,4-dichlorophenoxy)-4-oxochromen-7-yl] acetate?
[3-(2,4-dichlorophenoxy)-4-oxochromen-7-yl] acetate has a molecular weight of 365.17 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dichlorophenoxy)-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 984008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).