ethyl 2-(2-methyl-1,3-benzodioxol-2-yl)-3-phenylpropanoate

C19H20O4 — CID 53384109

IUPACethyl 2-(2-methyl-1,3-benzodioxol-2-yl)-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C1(C)Oc2ccccc2O1
InChIInChI=1S/C19H20O4/c1-3-21-18(20)15(13-14-9-5-4-6-10-14)19(2)22-16-11-7-8-12-17(16)23-19/h4-12,15H,3,13H2,1-2H3
InChIKeyIRQCEIQBXPKKMU-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.60
Rot. Bonds5

About ethyl 2-(2-methyl-1,3-benzodioxol-2-yl)-3-phenylpropanoate

ethyl 2-(2-methyl-1,3-benzodioxol-2-yl)-3-phenylpropanoate (PubChem CID 53384109) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 2-(2-methyl-1,3-benzodioxol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-1,3-benzodioxol-2-yl)-3-phenylpropanoate
PubChem CID53384109
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Nameethyl 2-(2-methyl-1,3-benzodioxol-2-yl)-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C1(C)Oc2ccccc2O1
InChIInChI=1S/C19H20O4/c1-3-21-18(20)15(13-14-9-5-4-6-10-14)19(2)22-16-11-7-8-12-17(16)23-19/h4-12,15H,3,13H2,1-2H3
InChIKeyIRQCEIQBXPKKMU-UHFFFAOYSA-N
XLogP3.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-1,3-benzodioxol-2-yl)-3-phenylpropanoate?
The IUPAC name of ethyl 2-(2-methyl-1,3-benzodioxol-2-yl)-3-phenylpropanoate (CID 53384109) is ethyl 2-(2-methyl-1,3-benzodioxol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(2-methyl-1,3-benzodioxol-2-yl)-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(2-methyl-1,3-benzodioxol-2-yl)-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)C1(C)Oc2ccccc2O1.
What is the InChIKey of ethyl 2-(2-methyl-1,3-benzodioxol-2-yl)-3-phenylpropanoate?
The InChIKey is IRQCEIQBXPKKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-3-21-18(20)15(13-14-9-5-4-6-10-14)19(2)22-16-11-7-8-12-17(16)23-19/h4-12,15H,3,13H2,1-2H3.
What are the key properties of ethyl 2-(2-methyl-1,3-benzodioxol-2-yl)-3-phenylpropanoate?
ethyl 2-(2-methyl-1,3-benzodioxol-2-yl)-3-phenylpropanoate has a molecular weight of 312.37 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-1,3-benzodioxol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 53384109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).