(2-oxochromen-7-yl) 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate

C19H13ClO6 — CID 16574806

IUPAC(2-oxochromen-7-yl) 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCO2)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C19H13ClO6/c20-14-7-11(8-16-19(14)24-6-5-23-16)9-18(22)25-13-3-1-12-2-4-17(21)26-15(12)10-13/h1-4,7-8,10H,5-6,9H2
InChIKeyWFJDSMMOFUFDAA-UHFFFAOYSA-N
MW372.76 g/mol
LogP3.37
Rot. Bonds3

About (2-oxochromen-7-yl) 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate

(2-oxochromen-7-yl) 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate (PubChem CID 16574806) has the molecular formula C19H13ClO6 and a molecular weight of 372.76 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
PubChem CID16574806
Molecular FormulaC19H13ClO6
Molecular Weight372.76 g/mol
Exact Mass372.04
IUPAC Name(2-oxochromen-7-yl) 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCO2)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C19H13ClO6/c20-14-7-11(8-16-19(14)24-6-5-23-16)9-18(22)25-13-3-1-12-2-4-17(21)26-15(12)10-13/h1-4,7-8,10H,5-6,9H2
InChIKeyWFJDSMMOFUFDAA-UHFFFAOYSA-N
XLogP3.37
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
The IUPAC name of (2-oxochromen-7-yl) 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate (CID 16574806) is (2-oxochromen-7-yl) 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate.
What is the SMILES notation for (2-oxochromen-7-yl) 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
The canonical SMILES for (2-oxochromen-7-yl) 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate is O=C(Cc1cc(Cl)c2c(c1)OCCO2)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
The InChIKey is WFJDSMMOFUFDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO6/c20-14-7-11(8-16-19(14)24-6-5-23-16)9-18(22)25-13-3-1-12-2-4-17(21)26-15(12)10-13/h1-4,7-8,10H,5-6,9H2.
What are the key properties of (2-oxochromen-7-yl) 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
(2-oxochromen-7-yl) 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate has a molecular weight of 372.76 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate is sourced from PubChem (CID 16574806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).