diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate

C30H34O5 — CID 174424237

IUPACdiethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate
SMILESCCOC(=O)C(CC(Cc1ccccc1)Cc1ccc(OCc2ccccc2)cc1)C(=O)OCC
InChIInChI=1S/C30H34O5/c1-3-33-29(31)28(30(32)34-4-2)21-26(19-23-11-7-5-8-12-23)20-24-15-17-27(18-16-24)35-22-25-13-9-6-10-14-25/h5-18,26,28H,3-4,19-22H2,1-2H3
InChIKeyWRUHXCCPQNNMHP-UHFFFAOYSA-N
MW474.60 g/mol
LogP5.80
Rot. Bonds13

About diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate

diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate (PubChem CID 174424237) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate
PubChem CID174424237
Molecular FormulaC30H34O5
Molecular Weight474.60 g/mol
Exact Mass474.24
IUPAC Namediethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate
SMILESCCOC(=O)C(CC(Cc1ccccc1)Cc1ccc(OCc2ccccc2)cc1)C(=O)OCC
InChIInChI=1S/C30H34O5/c1-3-33-29(31)28(30(32)34-4-2)21-26(19-23-11-7-5-8-12-23)20-24-15-17-27(18-16-24)35-22-25-13-9-6-10-14-25/h5-18,26,28H,3-4,19-22H2,1-2H3
InChIKeyWRUHXCCPQNNMHP-UHFFFAOYSA-N
XLogP5.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.80
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

ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
ethyl 2-(4-chlorophenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625711
1-O-ethyl 3-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-ethylpropanedioate
CID 174482969
ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625918
diethyl 2-(2-methyl-3-phenylpropyl)propanedioate
CID 174407288
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate
CID 10041390
3-(4-phenylmethoxyphenyl)-2-propoxypropanoic acid
CID 18443572
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate?
The IUPAC name of diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate (CID 174424237) is diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate?
The canonical SMILES for diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate is CCOC(=O)C(CC(Cc1ccccc1)Cc1ccc(OCc2ccccc2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate?
The InChIKey is WRUHXCCPQNNMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O5/c1-3-33-29(31)28(30(32)34-4-2)21-26(19-23-11-7-5-8-12-23)20-24-15-17-27(18-16-24)35-22-25-13-9-6-10-14-25/h5-18,26,28H,3-4,19-22H2,1-2H3.
What are the key properties of diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate?
diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate has a molecular weight of 474.60 g/mol, XLogP of 5.80, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate is sourced from PubChem (CID 174424237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).