ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate

C22H26O5 — CID 146186329

IUPACethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate
SMILESCCOC(=O)C(CCOCc1ccccc1)C(=O)COCc1ccccc1
InChIInChI=1S/C22H26O5/c1-2-27-22(24)20(13-14-25-15-18-9-5-3-6-10-18)21(23)17-26-16-19-11-7-4-8-12-19/h3-12,20H,2,13-17H2,1H3
InChIKeyFXCLXGPRUHOXJA-UHFFFAOYSA-N
MW370.44 g/mol
LogP3.56
Rot. Bonds12

About ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate

ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate (PubChem CID 146186329) has the molecular formula C22H26O5 and a molecular weight of 370.44 g/mol. Its IUPAC name is ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate
PubChem CID146186329
Molecular FormulaC22H26O5
Molecular Weight370.44 g/mol
Exact Mass370.18
IUPAC Nameethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate
SMILESCCOC(=O)C(CCOCc1ccccc1)C(=O)COCc1ccccc1
InChIInChI=1S/C22H26O5/c1-2-27-22(24)20(13-14-25-15-18-9-5-3-6-10-18)21(23)17-26-16-19-11-7-4-8-12-19/h3-12,20H,2,13-17H2,1H3
InChIKeyFXCLXGPRUHOXJA-UHFFFAOYSA-N
XLogP3.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl (E)-4-methyl-2-(2-phenylmethoxyacetyl)hex-4-enoate
CID 11044926
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate
CID 11045191
3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
CID 70677212
ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
CID 139793390
ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 66856329
ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942
diethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate
CID 10475514
ethyl 4-methyl-2-(phenylmethoxycarbamoyl)pentanoate
CID 10402138
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate?
The IUPAC name of ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate (CID 146186329) is ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate.
What is the SMILES notation for ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate?
The canonical SMILES for ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate is CCOC(=O)C(CCOCc1ccccc1)C(=O)COCc1ccccc1.
What is the InChIKey of ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate?
The InChIKey is FXCLXGPRUHOXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-2-27-22(24)20(13-14-25-15-18-9-5-3-6-10-18)21(23)17-26-16-19-11-7-4-8-12-19/h3-12,20H,2,13-17H2,1H3.
What are the key properties of ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate?
ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate has a molecular weight of 370.44 g/mol, XLogP of 3.56, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate is sourced from PubChem (CID 146186329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).