bis(2-phenylethyl) 2-[(2,5-dimethoxyphenyl)methyl]propanedioate

C28H30O6 — CID 66702297

IUPACbis(2-phenylethyl) 2-[(2,5-dimethoxyphenyl)methyl]propanedioate
SMILESCOc1ccc(OC)c(CC(C(=O)OCCc2ccccc2)C(=O)OCCc2ccccc2)c1
InChIInChI=1S/C28H30O6/c1-31-24-13-14-26(32-2)23(19-24)20-25(27(29)33-17-15-21-9-5-3-6-10-21)28(30)34-18-16-22-11-7-4-8-12-22/h3-14,19,25H,15-18,20H2,1-2H3
InChIKeyMWZRBCXCKLATRO-UHFFFAOYSA-N
MW462.54 g/mol
LogP4.43
Rot. Bonds12

About bis(2-phenylethyl) 2-[(2,5-dimethoxyphenyl)methyl]propanedioate

bis(2-phenylethyl) 2-[(2,5-dimethoxyphenyl)methyl]propanedioate (PubChem CID 66702297) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is bis(2-phenylethyl) 2-[(2,5-dimethoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namebis(2-phenylethyl) 2-[(2,5-dimethoxyphenyl)methyl]propanedioate
PubChem CID66702297
Molecular FormulaC28H30O6
Molecular Weight462.54 g/mol
Exact Mass462.20
IUPAC Namebis(2-phenylethyl) 2-[(2,5-dimethoxyphenyl)methyl]propanedioate
SMILESCOc1ccc(OC)c(CC(C(=O)OCCc2ccccc2)C(=O)OCCc2ccccc2)c1
InChIInChI=1S/C28H30O6/c1-31-24-13-14-26(32-2)23(19-24)20-25(27(29)33-17-15-21-9-5-3-6-10-21)28(30)34-18-16-22-11-7-4-8-12-22/h3-14,19,25H,15-18,20H2,1-2H3
InChIKeyMWZRBCXCKLATRO-UHFFFAOYSA-N
XLogP4.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2-phenylethyl) 2-[(2,4,5-trimethoxyphenyl)methyl]propanedioate
CID 66702479
(2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid
CID 100546415
(2S)-2-amino-N-[2-(2,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 22691311
2-(2,5-dimethoxyphenyl)ethyl carbamate
CID 175601601
ethyl 2-amino-3-(2,5-dimethoxyphenyl)propanoate
CID 4284804
(2R)-2-amino-4-(2,5-dimethoxyphenyl)butanoic acid
CID 68733160
3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid
CID 82351985
methyl 2-(aminomethyl)-3-(2,5-dimethoxyphenyl)propanoate
CID 43148171
2-benzyl-3-[3-(2,5-dimethoxyphenyl)propanoylamino]propanoic acid
CID 119233953
3-[4-methoxy-2-(2-phenylethoxy)phenyl]-2-phenylpropanoic acid
CID 22683722
(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100546355
2-[(2,5-dimethoxyphenyl)methyl]pentanoic acid
CID 84752870

Frequently Asked Questions

What is the IUPAC name of bis(2-phenylethyl) 2-[(2,5-dimethoxyphenyl)methyl]propanedioate?
The IUPAC name of bis(2-phenylethyl) 2-[(2,5-dimethoxyphenyl)methyl]propanedioate (CID 66702297) is bis(2-phenylethyl) 2-[(2,5-dimethoxyphenyl)methyl]propanedioate.
What is the SMILES notation for bis(2-phenylethyl) 2-[(2,5-dimethoxyphenyl)methyl]propanedioate?
The canonical SMILES for bis(2-phenylethyl) 2-[(2,5-dimethoxyphenyl)methyl]propanedioate is COc1ccc(OC)c(CC(C(=O)OCCc2ccccc2)C(=O)OCCc2ccccc2)c1.
What is the InChIKey of bis(2-phenylethyl) 2-[(2,5-dimethoxyphenyl)methyl]propanedioate?
The InChIKey is MWZRBCXCKLATRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6/c1-31-24-13-14-26(32-2)23(19-24)20-25(27(29)33-17-15-21-9-5-3-6-10-21)28(30)34-18-16-22-11-7-4-8-12-22/h3-14,19,25H,15-18,20H2,1-2H3.
What are the key properties of bis(2-phenylethyl) 2-[(2,5-dimethoxyphenyl)methyl]propanedioate?
bis(2-phenylethyl) 2-[(2,5-dimethoxyphenyl)methyl]propanedioate has a molecular weight of 462.54 g/mol, XLogP of 4.43, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-phenylethyl) 2-[(2,5-dimethoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 66702297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).