1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate

C18H18O5 — CID 23250623

IUPAC1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H18O5/c1-12(9-13-3-8-16-17(10-13)22-11-21-16)23-18(19)14-4-6-15(20-2)7-5-14/h3-8,10,12H,9,11H2,1-2H3
InChIKeyGBVOSRKZGDBMFY-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.21
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate

1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate (PubChem CID 23250623) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
PubChem CID23250623
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H18O5/c1-12(9-13-3-8-16-17(10-13)22-11-21-16)23-18(19)14-4-6-15(20-2)7-5-14/h3-8,10,12H,9,11H2,1-2H3
InChIKeyGBVOSRKZGDBMFY-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate
CID 23250622
N-[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-4-ethoxybenzamide
CID 92865458
1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane
CID 142400293
N-[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-4-chlorobenzamide
CID 92865420
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid
CID 82140683
N-[3-(4-methoxyphenyl)-2-phenylpropyl]-1,3-benzodioxole-5-carboxamide
CID 110288459
4-acetamido-N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]benzamide
CID 46286319
2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid
CID 54556040
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate (CID 23250623) is 1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate is COc1ccc(C(=O)OC(C)Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate?
The InChIKey is GBVOSRKZGDBMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-12(9-13-3-8-16-17(10-13)22-11-21-16)23-18(19)14-4-6-15(20-2)7-5-14/h3-8,10,12H,9,11H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate?
1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate has a molecular weight of 314.34 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate is sourced from PubChem (CID 23250623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).