1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate

C20H22O4 — CID 86944146

IUPAC1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
SMILESCC(OC(=O)CCc1ccc2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C20H22O4/c1-15(17-6-3-2-4-7-17)24-20(21)11-9-16-8-10-18-19(14-16)23-13-5-12-22-18/h2-4,6-8,10,14-15H,5,9,11-13H2,1H3
InChIKeyLDUQWFDQEGPTKO-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.08
Rot. Bonds5

About 1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate

1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate (PubChem CID 86944146) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate.

Molecular Properties

Compound Name1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
PubChem CID86944146
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
SMILESCC(OC(=O)CCc1ccc2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C20H22O4/c1-15(17-6-3-2-4-7-17)24-20(21)11-9-16-8-10-18-19(14-16)23-13-5-12-22-18/h2-4,6-8,10,14-15H,5,9,11-13H2,1H3
InChIKeyLDUQWFDQEGPTKO-UHFFFAOYSA-N
XLogP4.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86947567
(2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944057
(3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944059
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpropan-1-ol
CID 64513516
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-phenylpropyl]propanamide
CID 31946505
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one
CID 86945383
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropanamide
CID 18121372
N-[1-(4-chlorophenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide
CID 86944243
2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 156511955
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661938
2-[cyclopropyl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]amino]acetic acid
CID 119194609

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
The IUPAC name of 1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate (CID 86944146) is 1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate.
What is the SMILES notation for 1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
The canonical SMILES for 1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate is CC(OC(=O)CCc1ccc2c(c1)OCCCO2)c1ccccc1.
What is the InChIKey of 1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
The InChIKey is LDUQWFDQEGPTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-15(17-6-3-2-4-7-17)24-20(21)11-9-16-8-10-18-19(14-16)23-13-5-12-22-18/h2-4,6-8,10,14-15H,5,9,11-13H2,1H3.
What are the key properties of 1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate has a molecular weight of 326.39 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate is sourced from PubChem (CID 86944146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).