[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-phenylmethoxybenzoate

C23H18O6 — CID 7625798

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-phenylmethoxybenzoate
SMILESO=C(COC(=O)c1cccc(OCc2ccccc2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H18O6/c24-20(17-9-10-21-22(12-17)29-15-28-21)14-27-23(25)18-7-4-8-19(11-18)26-13-16-5-2-1-3-6-16/h1-12H,13-15H2
InChIKeyFCAHNJOTJOTRAS-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.03
Rot. Bonds7

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-phenylmethoxybenzoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-phenylmethoxybenzoate (PubChem CID 7625798) has the molecular formula C23H18O6 and a molecular weight of 390.39 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-phenylmethoxybenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-phenylmethoxybenzoate
PubChem CID7625798
Molecular FormulaC23H18O6
Molecular Weight390.39 g/mol
Exact Mass390.11
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-phenylmethoxybenzoate
SMILESO=C(COC(=O)c1cccc(OCc2ccccc2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H18O6/c24-20(17-9-10-21-22(12-17)29-15-28-21)14-27-23(25)18-7-4-8-19(11-18)26-13-16-5-2-1-3-6-16/h1-12H,13-15H2
InChIKeyFCAHNJOTJOTRAS-UHFFFAOYSA-N
XLogP4.03
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7221943
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9413749
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7546510
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate
CID 7240043
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7625220
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240055
N'-[3-[(4-fluorophenyl)methoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 34257431
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203763
[2-(carbamoylamino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7625803

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-phenylmethoxybenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-phenylmethoxybenzoate (CID 7625798) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-phenylmethoxybenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-phenylmethoxybenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-phenylmethoxybenzoate is O=C(COC(=O)c1cccc(OCc2ccccc2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-phenylmethoxybenzoate?
The InChIKey is FCAHNJOTJOTRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O6/c24-20(17-9-10-21-22(12-17)29-15-28-21)14-27-23(25)18-7-4-8-19(11-18)26-13-16-5-2-1-3-6-16/h1-12H,13-15H2.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-phenylmethoxybenzoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-phenylmethoxybenzoate has a molecular weight of 390.39 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-phenylmethoxybenzoate is sourced from PubChem (CID 7625798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).