ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate

C16H16O4 — CID 3804703

IUPACethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)c1ccco1
InChIInChI=1S/C16H16O4/c1-2-19-16(18)13(11-12-7-4-3-5-8-12)15(17)14-9-6-10-20-14/h3-10,13H,2,11H2,1H3
InChIKeyPYUKOVBHVIMAJY-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.88
Rot. Bonds6

About ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate

ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate (PubChem CID 3804703) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate
PubChem CID3804703
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Nameethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)c1ccco1
InChIInChI=1S/C16H16O4/c1-2-19-16(18)13(11-12-7-4-3-5-8-12)15(17)14-9-6-10-20-14/h3-10,13H,2,11H2,1H3
InChIKeyPYUKOVBHVIMAJY-UHFFFAOYSA-N
XLogP2.88
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.88
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)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560
ethyl 2-(furan-2-carbonyl)-3-oxobutanoate
CID 2759235
2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid
CID 174946151
ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate
CID 134968543
diethyl 2-(2-methyl-3-phenylpropyl)propanedioate
CID 174407288
ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942
ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate
CID 10591620
butyl 2-benzyl-3-oxo-3-phenylpropanoate
CID 66554215
ethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate
CID 59364045

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate?
The IUPAC name of ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate (CID 3804703) is ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate is CCOC(=O)C(Cc1ccccc1)C(=O)c1ccco1.
What is the InChIKey of ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate?
The InChIKey is PYUKOVBHVIMAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-2-19-16(18)13(11-12-7-4-3-5-8-12)15(17)14-9-6-10-20-14/h3-10,13H,2,11H2,1H3.
What are the key properties of ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate?
ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate has a molecular weight of 272.30 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate is sourced from PubChem (CID 3804703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).