phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C17H14O5 — CID 2883034

IUPACphenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C17H14O5/c18-14(12-4-2-1-3-5-12)11-22-17(19)13-6-7-15-16(10-13)21-9-8-20-15/h1-7,10H,8-9,11H2
InChIKeyXRNMOFCVZFCLNV-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.50
Rot. Bonds4

About phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 2883034) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Namephenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID2883034
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Namephenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C17H14O5/c18-14(12-4-2-1-3-5-12)11-22-17(19)13-6-7-15-16(10-13)21-9-8-20-15/h1-7,10H,8-9,11H2
InChIKeyXRNMOFCVZFCLNV-UHFFFAOYSA-N
XLogP2.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.50
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-(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-(2-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417661
[2-(3,4-difluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580054
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7221943
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluorobenzoate
CID 9198451
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2363973
(2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 29482335
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7560559
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16526011
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520872

Frequently Asked Questions

What is the IUPAC name of phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 2883034) is phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is XRNMOFCVZFCLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c18-14(12-4-2-1-3-5-12)11-22-17(19)13-6-7-15-16(10-13)21-9-8-20-15/h1-7,10H,8-9,11H2.
What are the key properties of phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 298.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 2883034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).