(1-ethoxy-1,3-dioxobutan-2-yl) 3-phenylmethoxybenzoate

C20H20O6 — CID 139830136

IUPAC(1-ethoxy-1,3-dioxobutan-2-yl) 3-phenylmethoxybenzoate
SMILESCCOC(=O)C(OC(=O)c1cccc(OCc2ccccc2)c1)C(C)=O
InChIInChI=1S/C20H20O6/c1-3-24-20(23)18(14(2)21)26-19(22)16-10-7-11-17(12-16)25-13-15-8-5-4-6-9-15/h4-12,18H,3,13H2,1-2H3
InChIKeyPSQCQJJLKXCNGL-UHFFFAOYSA-N
MW356.37 g/mol
LogP2.94
Rot. Bonds8

About (1-ethoxy-1,3-dioxobutan-2-yl) 3-phenylmethoxybenzoate

(1-ethoxy-1,3-dioxobutan-2-yl) 3-phenylmethoxybenzoate (PubChem CID 139830136) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is (1-ethoxy-1,3-dioxobutan-2-yl) 3-phenylmethoxybenzoate.

Molecular Properties

Compound Name(1-ethoxy-1,3-dioxobutan-2-yl) 3-phenylmethoxybenzoate
PubChem CID139830136
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name(1-ethoxy-1,3-dioxobutan-2-yl) 3-phenylmethoxybenzoate
SMILESCCOC(=O)C(OC(=O)c1cccc(OCc2ccccc2)c1)C(C)=O
InChIInChI=1S/C20H20O6/c1-3-24-20(23)18(14(2)21)26-19(22)16-10-7-11-17(12-16)25-13-15-8-5-4-6-9-15/h4-12,18H,3,13H2,1-2H3
InChIKeyPSQCQJJLKXCNGL-UHFFFAOYSA-N
XLogP2.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.94
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

ethyl (Z)-3-(3-phenylmethoxyphenyl)but-2-enoate
CID 70527588
ethyl 2-(3-phenylmethoxyphenyl)prop-2-enoate
CID 69253409
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl 4-[(3-acetylphenoxy)methyl]benzoate
CID 925874
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-phenylmethoxybenzoate
CID 7299042
[(1S)-2-ethoxy-2-oxo-1-(3-phenylmethoxyphenyl)ethyl]azanium
CID 7046932
ethyl (2R)-2-amino-3-[3-(3-phenylmethoxyphenyl)phenyl]propanoate
CID 154815416
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylmethoxybenzoate
CID 7240030
(Z)-3-cyclopropyl-2-methyl-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
CID 174159874
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-phenylmethoxybenzoate
CID 7240043
(E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid
CID 68732642
3-methyl-1-(3-phenylmethoxyphenyl)pentan-1-one
CID 105091669

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1,3-dioxobutan-2-yl) 3-phenylmethoxybenzoate?
The IUPAC name of (1-ethoxy-1,3-dioxobutan-2-yl) 3-phenylmethoxybenzoate (CID 139830136) is (1-ethoxy-1,3-dioxobutan-2-yl) 3-phenylmethoxybenzoate.
What is the SMILES notation for (1-ethoxy-1,3-dioxobutan-2-yl) 3-phenylmethoxybenzoate?
The canonical SMILES for (1-ethoxy-1,3-dioxobutan-2-yl) 3-phenylmethoxybenzoate is CCOC(=O)C(OC(=O)c1cccc(OCc2ccccc2)c1)C(C)=O.
What is the InChIKey of (1-ethoxy-1,3-dioxobutan-2-yl) 3-phenylmethoxybenzoate?
The InChIKey is PSQCQJJLKXCNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6/c1-3-24-20(23)18(14(2)21)26-19(22)16-10-7-11-17(12-16)25-13-15-8-5-4-6-9-15/h4-12,18H,3,13H2,1-2H3.
What are the key properties of (1-ethoxy-1,3-dioxobutan-2-yl) 3-phenylmethoxybenzoate?
(1-ethoxy-1,3-dioxobutan-2-yl) 3-phenylmethoxybenzoate has a molecular weight of 356.37 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1,3-dioxobutan-2-yl) 3-phenylmethoxybenzoate is sourced from PubChem (CID 139830136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).