diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate

C20H22O5 — CID 10569299

IUPACdiethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cccc(Oc2ccccc2)c1)C(=O)OCC
InChIInChI=1S/C20H22O5/c1-3-23-19(21)18(20(22)24-4-2)14-15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18H,3-4,14H2,1-2H3
InChIKeyMXHKRULXBHYPQH-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.76
Rot. Bonds8

About diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate

diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate (PubChem CID 10569299) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
PubChem CID10569299
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Namediethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cccc(Oc2ccccc2)c1)C(=O)OCC
InChIInChI=1S/C20H22O5/c1-3-23-19(21)18(20(22)24-4-2)14-15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18H,3-4,14H2,1-2H3
InChIKeyMXHKRULXBHYPQH-UHFFFAOYSA-N
XLogP3.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
1-(2-methylbutyl)-3-phenoxybenzene
CID 54097168
ethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate
CID 10732814
butyl 2-(3-phenoxyphenyl)acetate
CID 22123808
(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346
(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate
CID 158335765
ethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate
CID 10874221
1-[3-(4-ethoxyphenoxy)phenyl]propan-2-amine
CID 63941952
ethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate
CID 54051425

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate (CID 10569299) is diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate is CCOC(=O)C(Cc1cccc(Oc2ccccc2)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate?
The InChIKey is MXHKRULXBHYPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-3-23-19(21)18(20(22)24-4-2)14-15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18H,3-4,14H2,1-2H3.
What are the key properties of diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate?
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate has a molecular weight of 342.39 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 10569299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).