2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,3-dihydrochromen-4-one

C17H13ClO4 — CID 3807780

IUPAC2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2cc(Cl)cc3c2OCOC3)Oc2ccccc21
InChIInChI=1S/C17H13ClO4/c18-11-5-10-8-20-9-21-17(10)13(6-11)16-7-14(19)12-3-1-2-4-15(12)22-16/h1-6,16H,7-9H2
InChIKeyATMAPKQGVIOYHY-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.91
Rot. Bonds1

About 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,3-dihydrochromen-4-one

2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,3-dihydrochromen-4-one (PubChem CID 3807780) has the molecular formula C17H13ClO4 and a molecular weight of 316.74 g/mol. Its IUPAC name is 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,3-dihydrochromen-4-one
PubChem CID3807780
Molecular FormulaC17H13ClO4
Molecular Weight316.74 g/mol
Exact Mass316.05
IUPAC Name2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2cc(Cl)cc3c2OCOC3)Oc2ccccc21
InChIInChI=1S/C17H13ClO4/c18-11-5-10-8-20-9-21-17(10)13(6-11)16-7-14(19)12-3-1-2-4-15(12)22-16/h1-6,16H,7-9H2
InChIKeyATMAPKQGVIOYHY-UHFFFAOYSA-N
XLogP3.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,3-dihydrochromen-4-one (CID 3807780) is 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,3-dihydrochromen-4-one is O=C1CC(c2cc(Cl)cc3c2OCOC3)Oc2ccccc21.
What is the InChIKey of 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,3-dihydrochromen-4-one?
The InChIKey is ATMAPKQGVIOYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO4/c18-11-5-10-8-20-9-21-17(10)13(6-11)16-7-14(19)12-3-1-2-4-15(12)22-16/h1-6,16H,7-9H2.
What are the key properties of 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,3-dihydrochromen-4-one?
2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,3-dihydrochromen-4-one has a molecular weight of 316.74 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 3807780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).