diethyl 2-[[2-(3-acetyloxyprop-1-ynyl)phenyl]methyl]propanedioate

C19H22O6 — CID 102380718

IUPACdiethyl 2-[[2-(3-acetyloxyprop-1-ynyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccccc1C#CCOC(C)=O)C(=O)OCC
InChIInChI=1S/C19H22O6/c1-4-23-18(21)17(19(22)24-5-2)13-16-10-7-6-9-15(16)11-8-12-25-14(3)20/h6-7,9-10,17H,4-5,12-13H2,1-3H3
InChIKeyWUXRQXUBKKHGNX-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.89
Rot. Bonds7

About diethyl 2-[[2-(3-acetyloxyprop-1-ynyl)phenyl]methyl]propanedioate

diethyl 2-[[2-(3-acetyloxyprop-1-ynyl)phenyl]methyl]propanedioate (PubChem CID 102380718) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is diethyl 2-[[2-(3-acetyloxyprop-1-ynyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-(3-acetyloxyprop-1-ynyl)phenyl]methyl]propanedioate
PubChem CID102380718
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Namediethyl 2-[[2-(3-acetyloxyprop-1-ynyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccccc1C#CCOC(C)=O)C(=O)OCC
InChIInChI=1S/C19H22O6/c1-4-23-18(21)17(19(22)24-5-2)13-16-10-7-6-9-15(16)11-8-12-25-14(3)20/h6-7,9-10,17H,4-5,12-13H2,1-3H3
InChIKeyWUXRQXUBKKHGNX-UHFFFAOYSA-N
XLogP1.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]propanedioate
CID 57409375
diethyl 2-[[2-[3-(furan-2-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]propanedioate
CID 102469716
1-ethyl-2-(3-methoxyprop-1-ynyl)benzene
CID 91875161
diethyl 2-[(2-nitrosophenyl)methyl]propanedioate
CID 88989270
3-[2-(benzylamino)phenyl]prop-2-ynyl acetate
CID 126521239
3-[2-[benzyl-(2-chloroacetyl)amino]phenyl]prop-2-ynyl acetate
CID 126521706
ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate
CID 125424870
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate
CID 14009054
3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid
CID 170471800
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate
CID 142730406
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-(3-acetyloxyprop-1-ynyl)phenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[2-(3-acetyloxyprop-1-ynyl)phenyl]methyl]propanedioate (CID 102380718) is diethyl 2-[[2-(3-acetyloxyprop-1-ynyl)phenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[2-(3-acetyloxyprop-1-ynyl)phenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[2-(3-acetyloxyprop-1-ynyl)phenyl]methyl]propanedioate is CCOC(=O)C(Cc1ccccc1C#CCOC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-(3-acetyloxyprop-1-ynyl)phenyl]methyl]propanedioate?
The InChIKey is WUXRQXUBKKHGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6/c1-4-23-18(21)17(19(22)24-5-2)13-16-10-7-6-9-15(16)11-8-12-25-14(3)20/h6-7,9-10,17H,4-5,12-13H2,1-3H3.
What are the key properties of diethyl 2-[[2-(3-acetyloxyprop-1-ynyl)phenyl]methyl]propanedioate?
diethyl 2-[[2-(3-acetyloxyprop-1-ynyl)phenyl]methyl]propanedioate has a molecular weight of 346.38 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-(3-acetyloxyprop-1-ynyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 102380718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).