phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C17H14O5 — CID 8812848

IUPACphenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1COc2ccccc2O1)c1ccccc1
InChIInChI=1S/C17H14O5/c18-13(12-6-2-1-3-7-12)10-21-17(19)16-11-20-14-8-4-5-9-15(14)22-16/h1-9,16H,10-11H2/t16-/m1/s1
InChIKeyCYUWZEFHTNIEBF-MRXNPFEDSA-N
MW298.29 g/mol
LogP2.25
Rot. Bonds4

About phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 8812848) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Namephenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID8812848
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Namephenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1COc2ccccc2O1)c1ccccc1
InChIInChI=1S/C17H14O5/c18-13(12-6-2-1-3-7-12)10-21-17(19)16-11-20-14-8-4-5-9-15(14)22-16/h1-9,16H,10-11H2/t16-/m1/s1
InChIKeyCYUWZEFHTNIEBF-MRXNPFEDSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4309357
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614496
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7988012
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2444639
3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406956
[2-(cyclopropylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7918950
[2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406879
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7992338
[2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4676476
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4854546

Frequently Asked Questions

What is the IUPAC name of phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 8812848) is phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(COC(=O)[C@H]1COc2ccccc2O1)c1ccccc1.
What is the InChIKey of phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is CYUWZEFHTNIEBF-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H14O5/c18-13(12-6-2-1-3-7-12)10-21-17(19)16-11-20-14-8-4-5-9-15(14)22-16/h1-9,16H,10-11H2/t16-/m1/s1.
What are the key properties of phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 298.29 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 8812848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).