Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt

C19H20LiO4 — CID 69109805

IUPAC—
SMILESCCOC(=O)C(C)C(=O)c1ccc(OCc2ccccc2)cc1.[Li]
InChIInChI=1S/C19H20O4.Li/c1-3-22-19(21)14(2)18(20)16-9-11-17(12-10-16)23-13-15-7-5-4-6-8-15;/h4-12,14H,3,13H2,1-2H3;
InChIKeyVODFBNMRACCHAC-UHFFFAOYSA-N
MW319.31 g/mol
LogP3.27
Rot. Bonds7

About Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt

Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt (PubChem CID 69109805) has the molecular formula C19H20LiO4 and a molecular weight of 319.31 g/mol.

Molecular Properties

Compound NameEthyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
PubChem CID69109805
Molecular FormulaC19H20LiO4
Molecular Weight319.31 g/mol
Exact Mass319.15
IUPAC Name—
SMILESCCOC(=O)C(C)C(=O)c1ccc(OCc2ccccc2)cc1.[Li]
InChIInChI=1S/C19H20O4.Li/c1-3-22-19(21)14(2)18(20)16-9-11-17(12-10-16)23-13-15-7-5-4-6-8-15;/h4-12,14H,3,13H2,1-2H3;
InChIKeyVODFBNMRACCHAC-UHFFFAOYSA-N
XLogP3.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 7222135
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
1-O-ethyl 3-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-ethylpropanedioate
CID 174482969
1,2-bis(4-phenylmethoxyphenyl)butan-1-one
CID 70452916
2-[[(1R)-1-phenylethyl]amino]-1-(4-phenylmethoxyphenyl)propan-1-one
CID 69303198
(2R)-2-[[(2R)-1-phenoxypropan-2-yl]amino]-1-(4-phenylmethoxyphenyl)propan-1-one
CID 92938934
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
4-phenylmethoxy-N-propylbenzamide
CID 4958389
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 14985162
4-phenylmethoxybenzoic acid
CID 68896574
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168

Frequently Asked Questions

What is the IUPAC name of Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt?
The IUPAC name of Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt (CID 69109805) is not available.
What is the SMILES notation for Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt?
The canonical SMILES for Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt is CCOC(=O)C(C)C(=O)c1ccc(OCc2ccccc2)cc1.[Li].
What is the InChIKey of Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt?
The InChIKey is VODFBNMRACCHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4.Li/c1-3-22-19(21)14(2)18(20)16-9-11-17(12-10-16)23-13-15-7-5-4-6-8-15;/h4-12,14H,3,13H2,1-2H3;.
What are the key properties of Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt?
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt has a molecular weight of 319.31 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt is sourced from PubChem (CID 69109805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).