diethyl 2-(oxolan-2-ylmethyl)-2-[(4-phenylphenyl)methyl]propanedioate

C25H30O5 — CID 70604658

IUPACdiethyl 2-(oxolan-2-ylmethyl)-2-[(4-phenylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)(CC1CCCO1)C(=O)OCC
InChIInChI=1S/C25H30O5/c1-3-28-23(26)25(24(27)29-4-2,18-22-11-8-16-30-22)17-19-12-14-21(15-13-19)20-9-6-5-7-10-20/h5-7,9-10,12-15,22H,3-4,8,11,16-18H2,1-2H3
InChIKeyKTEPZAYOHRRDGP-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.58
Rot. Bonds9

About diethyl 2-(oxolan-2-ylmethyl)-2-[(4-phenylphenyl)methyl]propanedioate

diethyl 2-(oxolan-2-ylmethyl)-2-[(4-phenylphenyl)methyl]propanedioate (PubChem CID 70604658) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is diethyl 2-(oxolan-2-ylmethyl)-2-[(4-phenylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-(oxolan-2-ylmethyl)-2-[(4-phenylphenyl)methyl]propanedioate
PubChem CID70604658
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Namediethyl 2-(oxolan-2-ylmethyl)-2-[(4-phenylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)(CC1CCCO1)C(=O)OCC
InChIInChI=1S/C25H30O5/c1-3-28-23(26)25(24(27)29-4-2,18-22-11-8-16-30-22)17-19-12-14-21(15-13-19)20-9-6-5-7-10-20/h5-7,9-10,12-15,22H,3-4,8,11,16-18H2,1-2H3
InChIKeyKTEPZAYOHRRDGP-UHFFFAOYSA-N
XLogP4.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.58
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 2-(aminomethyl)-3-(oxan-2-yl)-2-phenylpropanoate
CID 106509550
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
diethyl 2-methyl-2-[(4-phenylphenyl)methoxy]propanedioate
CID 67230867
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17201510
diethyl 2-ethyl-2-[3-(oxolan-2-yl)propyl]propanedioate
CID 103973035
diethyl 2-(cyclohexylmethyl)-2-(pyridin-4-ylmethyl)propanedioate
CID 54209145
ethyl 2-(aminomethyl)-3-methyl-2-(oxolan-2-ylmethyl)butanoate
CID 106488607
ethyl 2-(2-chlorophenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993340
ethyl 1-(oxolan-2-ylmethyl)-4-phenylpiperidine-4-carboxylate
CID 11971870
1-(oxolan-2-yl)-2-phenylbutan-2-amine
CID 62620723
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783
ethyl 2-(2-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993773

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(oxolan-2-ylmethyl)-2-[(4-phenylphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-(oxolan-2-ylmethyl)-2-[(4-phenylphenyl)methyl]propanedioate (CID 70604658) is diethyl 2-(oxolan-2-ylmethyl)-2-[(4-phenylphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-(oxolan-2-ylmethyl)-2-[(4-phenylphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-(oxolan-2-ylmethyl)-2-[(4-phenylphenyl)methyl]propanedioate is CCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)(CC1CCCO1)C(=O)OCC.
What is the InChIKey of diethyl 2-(oxolan-2-ylmethyl)-2-[(4-phenylphenyl)methyl]propanedioate?
The InChIKey is KTEPZAYOHRRDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5/c1-3-28-23(26)25(24(27)29-4-2,18-22-11-8-16-30-22)17-19-12-14-21(15-13-19)20-9-6-5-7-10-20/h5-7,9-10,12-15,22H,3-4,8,11,16-18H2,1-2H3.
What are the key properties of diethyl 2-(oxolan-2-ylmethyl)-2-[(4-phenylphenyl)methyl]propanedioate?
diethyl 2-(oxolan-2-ylmethyl)-2-[(4-phenylphenyl)methyl]propanedioate has a molecular weight of 410.51 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(oxolan-2-ylmethyl)-2-[(4-phenylphenyl)methyl]propanedioate is sourced from PubChem (CID 70604658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).