ethyl 2-benzyl-3,3-dimethoxy-2-phenylpropanoate

C20H24O4 — CID 162398190

IUPACethyl 2-benzyl-3,3-dimethoxy-2-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)(c1ccccc1)C(OC)OC
InChIInChI=1S/C20H24O4/c1-4-24-18(21)20(19(22-2)23-3,17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h5-14,19H,4,15H2,1-3H3
InChIKeyZCTOEDVNYKXLPJ-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.35
Rot. Bonds8

About ethyl 2-benzyl-3,3-dimethoxy-2-phenylpropanoate

ethyl 2-benzyl-3,3-dimethoxy-2-phenylpropanoate (PubChem CID 162398190) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl 2-benzyl-3,3-dimethoxy-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3,3-dimethoxy-2-phenylpropanoate
PubChem CID162398190
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Nameethyl 2-benzyl-3,3-dimethoxy-2-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)(c1ccccc1)C(OC)OC
InChIInChI=1S/C20H24O4/c1-4-24-18(21)20(19(22-2)23-3,17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h5-14,19H,4,15H2,1-3H3
InChIKeyZCTOEDVNYKXLPJ-UHFFFAOYSA-N
XLogP3.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate
CID 106488665
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
CID 135197301
ethyl 2-amino-2-benzylbutanoate
CID 10857051
ethyl 2-methyl-2-(3-methylphenyl)-3-phenylpropanoate
CID 57419846
ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate
CID 10987872
azane;ethyl 2-(dimethylamino)-2-methyl-3-phenylpropanoate;hydroiodide
CID 174880541
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl (2S)-2-(aminomethyl)-2-(3-methoxyphenyl)-3-phenylpropanoate
CID 124561920

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3,3-dimethoxy-2-phenylpropanoate?
The IUPAC name of ethyl 2-benzyl-3,3-dimethoxy-2-phenylpropanoate (CID 162398190) is ethyl 2-benzyl-3,3-dimethoxy-2-phenylpropanoate.
What is the SMILES notation for ethyl 2-benzyl-3,3-dimethoxy-2-phenylpropanoate?
The canonical SMILES for ethyl 2-benzyl-3,3-dimethoxy-2-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)(c1ccccc1)C(OC)OC.
What is the InChIKey of ethyl 2-benzyl-3,3-dimethoxy-2-phenylpropanoate?
The InChIKey is ZCTOEDVNYKXLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-4-24-18(21)20(19(22-2)23-3,17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h5-14,19H,4,15H2,1-3H3.
What are the key properties of ethyl 2-benzyl-3,3-dimethoxy-2-phenylpropanoate?
ethyl 2-benzyl-3,3-dimethoxy-2-phenylpropanoate has a molecular weight of 328.41 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3,3-dimethoxy-2-phenylpropanoate is sourced from PubChem (CID 162398190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).