methyl 5-(ethoxymethyl)-5-methyl-2-oxo-4-phenylfuran-3-carboxylate

C16H18O5 — CID 134907394

IUPACmethyl 5-(ethoxymethyl)-5-methyl-2-oxo-4-phenylfuran-3-carboxylate
SMILESCCOCC1(C)OC(=O)C(C(=O)OC)=C1c1ccccc1
InChIInChI=1S/C16H18O5/c1-4-20-10-16(2)13(11-8-6-5-7-9-11)12(14(17)19-3)15(18)21-16/h5-9H,4,10H2,1-3H3
InChIKeyPJTQNVJIKSWBFT-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.97
Rot. Bonds5

About methyl 5-(ethoxymethyl)-5-methyl-2-oxo-4-phenylfuran-3-carboxylate

methyl 5-(ethoxymethyl)-5-methyl-2-oxo-4-phenylfuran-3-carboxylate (PubChem CID 134907394) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 5-(ethoxymethyl)-5-methyl-2-oxo-4-phenylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(ethoxymethyl)-5-methyl-2-oxo-4-phenylfuran-3-carboxylate
PubChem CID134907394
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Namemethyl 5-(ethoxymethyl)-5-methyl-2-oxo-4-phenylfuran-3-carboxylate
SMILESCCOCC1(C)OC(=O)C(C(=O)OC)=C1c1ccccc1
InChIInChI=1S/C16H18O5/c1-4-20-10-16(2)13(11-8-6-5-7-9-11)12(14(17)19-3)15(18)21-16/h5-9H,4,10H2,1-3H3
InChIKeyPJTQNVJIKSWBFT-UHFFFAOYSA-N
XLogP1.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-5-(ethoxymethyl)-4,5-dimethylfuran-2-one
CID 134907793
methyl 5,5-dimethyl-4-methylidene-2-phenylfuran-3-carboxylate
CID 71506732
ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate
CID 12525627
dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 13237280
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate
CID 165364058
tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate
CID 101226398
dimethyl 4-(ethylamino)-5-phenylfuran-2,3-dicarboxylate
CID 86045617
methyl 5-oxo-2,3-diphenyl-2H-furan-4-carboxylate
CID 70977330
1,1'-biphenyl;ethanol;ethoxyethane
CID 70401504
methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
CID 146684259
methyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate
CID 154717333

Frequently Asked Questions

What is the IUPAC name of methyl 5-(ethoxymethyl)-5-methyl-2-oxo-4-phenylfuran-3-carboxylate?
The IUPAC name of methyl 5-(ethoxymethyl)-5-methyl-2-oxo-4-phenylfuran-3-carboxylate (CID 134907394) is methyl 5-(ethoxymethyl)-5-methyl-2-oxo-4-phenylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-(ethoxymethyl)-5-methyl-2-oxo-4-phenylfuran-3-carboxylate?
The canonical SMILES for methyl 5-(ethoxymethyl)-5-methyl-2-oxo-4-phenylfuran-3-carboxylate is CCOCC1(C)OC(=O)C(C(=O)OC)=C1c1ccccc1.
What is the InChIKey of methyl 5-(ethoxymethyl)-5-methyl-2-oxo-4-phenylfuran-3-carboxylate?
The InChIKey is PJTQNVJIKSWBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-4-20-10-16(2)13(11-8-6-5-7-9-11)12(14(17)19-3)15(18)21-16/h5-9H,4,10H2,1-3H3.
What are the key properties of methyl 5-(ethoxymethyl)-5-methyl-2-oxo-4-phenylfuran-3-carboxylate?
methyl 5-(ethoxymethyl)-5-methyl-2-oxo-4-phenylfuran-3-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(ethoxymethyl)-5-methyl-2-oxo-4-phenylfuran-3-carboxylate is sourced from PubChem (CID 134907394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).