diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate

C30H34O6 — CID 18625725

IUPACdiethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate
SMILESCCOC(=O)C(Cc1ccc(OCc2ccccc2)cc1)(Oc1ccc(C(C)C)cc1)C(=O)OCC
InChIInChI=1S/C30H34O6/c1-5-33-28(31)30(29(32)34-6-2,36-27-18-14-25(15-19-27)22(3)4)20-23-12-16-26(17-13-23)35-21-24-10-8-7-9-11-24/h7-19,22H,5-6,20-21H2,1-4H3
InChIKeyFNPYBMAJODEXDF-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.88
Rot. Bonds12

About diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate

diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate (PubChem CID 18625725) has the molecular formula C30H34O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate
PubChem CID18625725
Molecular FormulaC30H34O6
Molecular Weight490.60 g/mol
Exact Mass490.24
IUPAC Namediethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate
SMILESCCOC(=O)C(Cc1ccc(OCc2ccccc2)cc1)(Oc1ccc(C(C)C)cc1)C(=O)OCC
InChIInChI=1S/C30H34O6/c1-5-33-28(31)30(29(32)34-6-2,36-27-18-14-25(15-19-27)22(3)4)20-23-12-16-26(17-13-23)35-21-24-10-8-7-9-11-24/h7-19,22H,5-6,20-21H2,1-4H3
InChIKeyFNPYBMAJODEXDF-UHFFFAOYSA-N
XLogP5.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.88
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

3-ethoxy-3-oxo-2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 141009558
(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 101480008
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
3-ethoxy-3-oxo-2-(4-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 10836074
ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10713588
ethyl 3-(4-methoxyphenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10522251
ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 69110170
ethyl 2-(3-fluorophenoxy)-2-methyl-3-(4-phenylmethoxyphenyl)propanoate
CID 69353995
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]butanoic acid
CID 21084276
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171250179
(2S)-2-amino-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 14019806

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate?
The IUPAC name of diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate (CID 18625725) is diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate.
What is the SMILES notation for diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate?
The canonical SMILES for diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate is CCOC(=O)C(Cc1ccc(OCc2ccccc2)cc1)(Oc1ccc(C(C)C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate?
The InChIKey is FNPYBMAJODEXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O6/c1-5-33-28(31)30(29(32)34-6-2,36-27-18-14-25(15-19-27)22(3)4)20-23-12-16-26(17-13-23)35-21-24-10-8-7-9-11-24/h7-19,22H,5-6,20-21H2,1-4H3.
What are the key properties of diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate?
diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate has a molecular weight of 490.60 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate is sourced from PubChem (CID 18625725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).