[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C20H20O6 — CID 31570446

IUPAC[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C20H20O6/c1-13(19(21)14-4-7-16(23-2)8-5-14)26-20(22)15-6-9-17-18(12-15)25-11-3-10-24-17/h4-9,12-13H,3,10-11H2,1-2H3/t13-/m1/s1
InChIKeyRBEQADXZVPLLCN-CYBMUJFWSA-N
MW356.37 g/mol
LogP3.28
Rot. Bonds5

About [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 31570446) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID31570446
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C20H20O6/c1-13(19(21)14-4-7-16(23-2)8-5-14)26-20(22)15-6-9-17-18(12-15)25-11-3-10-24-17/h4-9,12-13H,3,10-11H2,1-2H3/t13-/m1/s1
InChIKeyRBEQADXZVPLLCN-CYBMUJFWSA-N
XLogP3.28
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate with MolForge

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Related Compounds

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7416990
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841743
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012443
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 27531171
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777198
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethoxypropan-1-one
CID 64540674
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724269
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate
CID 8011111
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980322
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 46616954
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 40752744

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 31570446) is [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is COc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is RBEQADXZVPLLCN-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20O6/c1-13(19(21)14-4-7-16(23-2)8-5-14)26-20(22)15-6-9-17-18(12-15)25-11-3-10-24-17/h4-9,12-13H,3,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 356.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 31570446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).