1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate

C18H18O5 — CID 78766133

IUPAC1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate
SMILESCc1ccc(OC(C)C(=O)OCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H18O5/c1-12-3-6-15(7-4-12)23-13(2)18(19)20-10-14-5-8-16-17(9-14)22-11-21-16/h3-9,13H,10-11H2,1-2H3
InChIKeyTZZRQEVTOJSGBK-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.23
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate

1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate (PubChem CID 78766133) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate
PubChem CID78766133
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate
SMILESCc1ccc(OC(C)C(=O)OCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H18O5/c1-12-3-6-15(7-4-12)23-13(2)18(19)20-10-14-5-8-16-17(9-14)22-11-21-16/h3-9,13H,10-11H2,1-2H3
InChIKeyTZZRQEVTOJSGBK-UHFFFAOYSA-N
XLogP3.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate
CID 42900529
1,3-benzodioxol-5-ylmethyl 2-(4-fluorophenoxy)-3-methylbutanoate
CID 10521496
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8985042
1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea
CID 27519394
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]urea
CID 27519395
1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
CID 8766447
(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7978180
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116222
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116226
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8866127

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate (CID 78766133) is 1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate is Cc1ccc(OC(C)C(=O)OCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate?
The InChIKey is TZZRQEVTOJSGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-12-3-6-15(7-4-12)23-13(2)18(19)20-10-14-5-8-16-17(9-14)22-11-21-16/h3-9,13H,10-11H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate?
1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate has a molecular weight of 314.34 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 2-(4-methylphenoxy)propanoate is sourced from PubChem (CID 78766133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).