diethyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-(2,2-dimethylpropanoyloxy)propanedioate

C35H42O9 — CID 66672416

IUPACdiethyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-(2,2-dimethylpropanoyloxy)propanedioate
SMILESCCOC(=O)C(CCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)(OC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C35H42O9/c1-8-41-31(37)34(32(38)42-9-2,44-30(36)33(3,4)5)23-24-43-35(25-13-11-10-12-14-25,26-15-19-28(39-6)20-16-26)27-17-21-29(40-7)22-18-27/h10-22H,8-9,23-24H2,1-7H3
InChIKeySJLFXWKKJQTGEX-UHFFFAOYSA-N
MW606.71 g/mol
LogP5.86
Rot. Bonds14

About diethyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-(2,2-dimethylpropanoyloxy)propanedioate

diethyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-(2,2-dimethylpropanoyloxy)propanedioate (PubChem CID 66672416) has the molecular formula C35H42O9 and a molecular weight of 606.71 g/mol. Its IUPAC name is diethyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-(2,2-dimethylpropanoyloxy)propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-(2,2-dimethylpropanoyloxy)propanedioate
PubChem CID66672416
Molecular FormulaC35H42O9
Molecular Weight606.71 g/mol
Exact Mass606.28
IUPAC Namediethyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-(2,2-dimethylpropanoyloxy)propanedioate
SMILESCCOC(=O)C(CCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)(OC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C35H42O9/c1-8-41-31(37)34(32(38)42-9-2,44-30(36)33(3,4)5)23-24-43-35(25-13-11-10-12-14-25,26-15-19-28(39-6)20-16-26)27-17-21-29(40-7)22-18-27/h10-22H,8-9,23-24H2,1-7H3
InChIKeySJLFXWKKJQTGEX-UHFFFAOYSA-N
XLogP5.86
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate
CID 23075047
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
[2-acetyl-2-(hydroxymethyl)-3-oxobutyl] 2,2-dimethylpropanoate;[2-acetyl-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxobutyl] 2,2-dimethylpropanoate;3,3-bis(hydroxymethyl)pentane-2,4-dione;3-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pentane-2,4-dione
CID 159087065
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
ethyl 1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclopropane-1-carboxylate
CID 141084341
4-[2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 18974823
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate
CID 14066104
2-[2-[2-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 54065876
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethanol
CID 57357526
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-(2,2-dimethylpropanoyloxy)propanedioate?
The IUPAC name of diethyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-(2,2-dimethylpropanoyloxy)propanedioate (CID 66672416) is diethyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-(2,2-dimethylpropanoyloxy)propanedioate.
What is the SMILES notation for diethyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-(2,2-dimethylpropanoyloxy)propanedioate?
The canonical SMILES for diethyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-(2,2-dimethylpropanoyloxy)propanedioate is CCOC(=O)C(CCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)(OC(=O)C(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-(2,2-dimethylpropanoyloxy)propanedioate?
The InChIKey is SJLFXWKKJQTGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O9/c1-8-41-31(37)34(32(38)42-9-2,44-30(36)33(3,4)5)23-24-43-35(25-13-11-10-12-14-25,26-15-19-28(39-6)20-16-26)27-17-21-29(40-7)22-18-27/h10-22H,8-9,23-24H2,1-7H3.
What are the key properties of diethyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-(2,2-dimethylpropanoyloxy)propanedioate?
diethyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-(2,2-dimethylpropanoyloxy)propanedioate has a molecular weight of 606.71 g/mol, XLogP of 5.86, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-(2,2-dimethylpropanoyloxy)propanedioate is sourced from PubChem (CID 66672416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).