dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate

C21H24O6 — CID 54426969

IUPACdimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(OCCOCc2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C21H24O6/c1-24-20(22)19(21(23)25-2)14-16-8-10-18(11-9-16)27-13-12-26-15-17-6-4-3-5-7-17/h3-11,19H,12-15H2,1-2H3
InChIKeyWEUFBTQKKCMWDU-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.79
Rot. Bonds10

About dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate

dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate (PubChem CID 54426969) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate
PubChem CID54426969
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Namedimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(OCCOCc2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C21H24O6/c1-24-20(22)19(21(23)25-2)14-16-8-10-18(11-9-16)27-13-12-26-15-17-6-4-3-5-7-17/h3-11,19H,12-15H2,1-2H3
InChIKeyWEUFBTQKKCMWDU-UHFFFAOYSA-N
XLogP2.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
methyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate
CID 22041546
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate
CID 10041390
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
dimethyl 2-[[4-[2-[3-(dimethylamino)phenyl]ethoxy]phenyl]methyl]propanedioate
CID 90904578
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
1,4-bis(2-phenoxyethoxymethyl)benzene
CID 19801574
methyl 2-benzyl-3-oxobutanoate
CID 10679785

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate (CID 54426969) is dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate is COC(=O)C(Cc1ccc(OCCOCc2ccccc2)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate?
The InChIKey is WEUFBTQKKCMWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-24-20(22)19(21(23)25-2)14-16-8-10-18(11-9-16)27-13-12-26-15-17-6-4-3-5-7-17/h3-11,19H,12-15H2,1-2H3.
What are the key properties of dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate?
dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate has a molecular weight of 372.42 g/mol, XLogP of 2.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate is sourced from PubChem (CID 54426969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).