[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate

C20H13ClO7 — CID 8876751

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
SMILESO=C(COC(=O)c1cc(=O)c2cc(Cl)ccc2o1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H13ClO7/c21-12-2-4-16-13(8-12)14(22)9-19(28-16)20(24)27-10-15(23)11-1-3-17-18(7-11)26-6-5-25-17/h1-4,7-9H,5-6,10H2
InChIKeyWTHKVGDYKYIFFR-UHFFFAOYSA-N
MW400.77 g/mol
LogP3.26
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate (PubChem CID 8876751) has the molecular formula C20H13ClO7 and a molecular weight of 400.77 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
PubChem CID8876751
Molecular FormulaC20H13ClO7
Molecular Weight400.77 g/mol
Exact Mass400.03
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
SMILESO=C(COC(=O)c1cc(=O)c2cc(Cl)ccc2o1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H13ClO7/c21-12-2-4-16-13(8-12)14(22)9-19(28-16)20(24)27-10-15(23)11-1-3-17-18(7-11)26-6-5-25-17/h1-4,7-9H,5-6,10H2
InChIKeyWTHKVGDYKYIFFR-UHFFFAOYSA-N
XLogP3.26
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.77
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate with MolForge

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877018
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877631
[2-(3,4-difluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580054
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877430
[2-(azocan-1-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8541005
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 4573502
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985612
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8876830
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203763
[2-oxo-2-(pentylamino)ethyl] 6-chloro-4-oxochromene-2-carboxylate
CID 8541109

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate (CID 8876751) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate is O=C(COC(=O)c1cc(=O)c2cc(Cl)ccc2o1)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate?
The InChIKey is WTHKVGDYKYIFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClO7/c21-12-2-4-16-13(8-12)14(22)9-19(28-16)20(24)27-10-15(23)11-1-3-17-18(7-11)26-6-5-25-17/h1-4,7-9H,5-6,10H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate has a molecular weight of 400.77 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloro-4-oxochromene-2-carboxylate is sourced from PubChem (CID 8876751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).