ethyl 2-[2-(2-phenylethyl)-1,3-benzodioxol-2-yl]acetate

C19H20O4 — CID 53384101

IUPACethyl 2-[2-(2-phenylethyl)-1,3-benzodioxol-2-yl]acetate
SMILESCCOC(=O)CC1(CCc2ccccc2)Oc2ccccc2O1
InChIInChI=1S/C19H20O4/c1-2-21-18(20)14-19(13-12-15-8-4-3-5-9-15)22-16-10-6-7-11-17(16)23-19/h3-11H,2,12-14H2,1H3
InChIKeyZIXUBZXFADBMKQ-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.74
Rot. Bonds6

About ethyl 2-[2-(2-phenylethyl)-1,3-benzodioxol-2-yl]acetate

ethyl 2-[2-(2-phenylethyl)-1,3-benzodioxol-2-yl]acetate (PubChem CID 53384101) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 2-[2-(2-phenylethyl)-1,3-benzodioxol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-phenylethyl)-1,3-benzodioxol-2-yl]acetate
PubChem CID53384101
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Nameethyl 2-[2-(2-phenylethyl)-1,3-benzodioxol-2-yl]acetate
SMILESCCOC(=O)CC1(CCc2ccccc2)Oc2ccccc2O1
InChIInChI=1S/C19H20O4/c1-2-21-18(20)14-19(13-12-15-8-4-3-5-9-15)22-16-10-6-7-11-17(16)23-19/h3-11H,2,12-14H2,1H3
InChIKeyZIXUBZXFADBMKQ-UHFFFAOYSA-N
XLogP3.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-phenylethyl)-1,3-benzodioxol-2-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-phenylethyl)-1,3-benzodioxol-2-yl]acetate (CID 53384101) is ethyl 2-[2-(2-phenylethyl)-1,3-benzodioxol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-phenylethyl)-1,3-benzodioxol-2-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-phenylethyl)-1,3-benzodioxol-2-yl]acetate is CCOC(=O)CC1(CCc2ccccc2)Oc2ccccc2O1.
What is the InChIKey of ethyl 2-[2-(2-phenylethyl)-1,3-benzodioxol-2-yl]acetate?
The InChIKey is ZIXUBZXFADBMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-2-21-18(20)14-19(13-12-15-8-4-3-5-9-15)22-16-10-6-7-11-17(16)23-19/h3-11H,2,12-14H2,1H3.
What are the key properties of ethyl 2-[2-(2-phenylethyl)-1,3-benzodioxol-2-yl]acetate?
ethyl 2-[2-(2-phenylethyl)-1,3-benzodioxol-2-yl]acetate has a molecular weight of 312.37 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-phenylethyl)-1,3-benzodioxol-2-yl]acetate is sourced from PubChem (CID 53384101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).