[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate

C19H12F6O5 — CID 16526011

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H12F6O5/c20-18(21,22)12-5-11(6-13(8-12)19(23,24)25)17(27)30-9-14(26)10-1-2-15-16(7-10)29-4-3-28-15/h1-2,5-8H,3-4,9H2
InChIKeyMQARPZBMHRKEDZ-UHFFFAOYSA-N
MW434.29 g/mol
LogP4.54
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 16526011) has the molecular formula C19H12F6O5 and a molecular weight of 434.29 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID16526011
Molecular FormulaC19H12F6O5
Molecular Weight434.29 g/mol
Exact Mass434.06
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H12F6O5/c20-18(21,22)12-5-11(6-13(8-12)19(23,24)25)17(27)30-9-14(26)10-1-2-15-16(7-10)29-4-3-28-15/h1-2,5-8H,3-4,9H2
InChIKeyMQARPZBMHRKEDZ-UHFFFAOYSA-N
XLogP4.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(3,4-difluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580054
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203763
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluorobenzoate
CID 9198451
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate
CID 9019718
[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417661
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 4573502
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985612
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387105
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-one
CID 43159876

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate (CID 16526011) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate is O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is MQARPZBMHRKEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6O5/c20-18(21,22)12-5-11(6-13(8-12)19(23,24)25)17(27)30-9-14(26)10-1-2-15-16(7-10)29-4-3-28-15/h1-2,5-8H,3-4,9H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 434.29 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 16526011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).