diethyl 2-(3,3-diphenylpropyl)-2-prop-2-enylpropanedioate

C25H30O4 — CID 164888460

IUPACdiethyl 2-(3,3-diphenylpropyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CCC(c1ccccc1)c1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H30O4/c1-4-18-25(23(26)28-5-2,24(27)29-6-3)19-17-22(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h4,7-16,22H,1,5-6,17-19H2,2-3H3
InChIKeyCXQUPJSKXGFCLO-UHFFFAOYSA-N
MW394.51 g/mol
LogP5.29
Rot. Bonds11

About diethyl 2-(3,3-diphenylpropyl)-2-prop-2-enylpropanedioate

diethyl 2-(3,3-diphenylpropyl)-2-prop-2-enylpropanedioate (PubChem CID 164888460) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is diethyl 2-(3,3-diphenylpropyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(3,3-diphenylpropyl)-2-prop-2-enylpropanedioate
PubChem CID164888460
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Namediethyl 2-(3,3-diphenylpropyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CCC(c1ccccc1)c1ccccc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H30O4/c1-4-18-25(23(26)28-5-2,24(27)29-6-3)19-17-22(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h4,7-16,22H,1,5-6,17-19H2,2-3H3
InChIKeyCXQUPJSKXGFCLO-UHFFFAOYSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Iophendylate
CID 7458
Ethyl alpha-benzylacetoacetate
CID 246929
Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
Ethyl 10-(2-iodophenyl)undecanoate
CID 3037234
Benzenepropanoic acid, 3-phenylpropyl ester
CID 108879
4-Biphenylylacetic acid ethyl ester
CID 26436
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
Diethyl phenylmalonate
CID 66514
Benzeneacetic acid, alpha,alpha-dimethyl-, ethyl ester
CID 232036
Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
1,3-Diethyl 2-(cyanophenylmethyl)propanedioate
CID 658508

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3,3-diphenylpropyl)-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-(3,3-diphenylpropyl)-2-prop-2-enylpropanedioate (CID 164888460) is diethyl 2-(3,3-diphenylpropyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-(3,3-diphenylpropyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-(3,3-diphenylpropyl)-2-prop-2-enylpropanedioate is C=CCC(CCC(c1ccccc1)c1ccccc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3,3-diphenylpropyl)-2-prop-2-enylpropanedioate?
The InChIKey is CXQUPJSKXGFCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4/c1-4-18-25(23(26)28-5-2,24(27)29-6-3)19-17-22(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h4,7-16,22H,1,5-6,17-19H2,2-3H3.
What are the key properties of diethyl 2-(3,3-diphenylpropyl)-2-prop-2-enylpropanedioate?
diethyl 2-(3,3-diphenylpropyl)-2-prop-2-enylpropanedioate has a molecular weight of 394.51 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3,3-diphenylpropyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 164888460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).