diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate

C25H32O4 — CID 70552408

IUPACdiethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate
SMILESCCOC(=O)C(CCCc1ccc(C)cc1)(CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C25H32O4/c1-4-28-23(26)25(24(27)29-5-2,19-17-21-10-7-6-8-11-21)18-9-12-22-15-13-20(3)14-16-22/h6-8,10-11,13-16H,4-5,9,12,17-19H2,1-3H3
InChIKeyKMPSCEMRQMCSCW-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.06
Rot. Bonds11

About diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate

diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate (PubChem CID 70552408) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate
PubChem CID70552408
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Namediethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate
SMILESCCOC(=O)C(CCCc1ccc(C)cc1)(CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C25H32O4/c1-4-28-23(26)25(24(27)29-5-2,19-17-21-10-7-6-8-11-21)18-9-12-22-15-13-20(3)14-16-22/h6-8,10-11,13-16H,4-5,9,12,17-19H2,1-3H3
InChIKeyKMPSCEMRQMCSCW-UHFFFAOYSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[2-(2,4-dimethylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]propanedioate
CID 70551045
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate
CID 10812754
ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
CID 138963989
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid
CID 70146121
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
ethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate
CID 106487514
diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate
CID 10947657

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate?
The IUPAC name of diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate (CID 70552408) is diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate.
What is the SMILES notation for diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate?
The canonical SMILES for diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate is CCOC(=O)C(CCCc1ccc(C)cc1)(CCc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate?
The InChIKey is KMPSCEMRQMCSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-4-28-23(26)25(24(27)29-5-2,19-17-21-10-7-6-8-11-21)18-9-12-22-15-13-20(3)14-16-22/h6-8,10-11,13-16H,4-5,9,12,17-19H2,1-3H3.
What are the key properties of diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate?
diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate has a molecular weight of 396.53 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate is sourced from PubChem (CID 70552408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).