ethyl 2-methyl-5-(3-oxo-4-phenylbutyl)furan-3-carboxylate

C18H20O4 — CID 102312423

IUPACethyl 2-methyl-5-(3-oxo-4-phenylbutyl)furan-3-carboxylate
SMILESCCOC(=O)c1cc(CCC(=O)Cc2ccccc2)oc1C
InChIInChI=1S/C18H20O4/c1-3-21-18(20)17-12-16(22-13(17)2)10-9-15(19)11-14-7-5-4-6-8-14/h4-8,12H,3,9-11H2,1-2H3
InChIKeyYNKBGEATLOWMPA-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.51
Rot. Bonds7

About ethyl 2-methyl-5-(3-oxo-4-phenylbutyl)furan-3-carboxylate

ethyl 2-methyl-5-(3-oxo-4-phenylbutyl)furan-3-carboxylate (PubChem CID 102312423) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is ethyl 2-methyl-5-(3-oxo-4-phenylbutyl)furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(3-oxo-4-phenylbutyl)furan-3-carboxylate
PubChem CID102312423
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Nameethyl 2-methyl-5-(3-oxo-4-phenylbutyl)furan-3-carboxylate
SMILESCCOC(=O)c1cc(CCC(=O)Cc2ccccc2)oc1C
InChIInChI=1S/C18H20O4/c1-3-21-18(20)17-12-16(22-13(17)2)10-9-15(19)11-14-7-5-4-6-8-14/h4-8,12H,3,9-11H2,1-2H3
InChIKeyYNKBGEATLOWMPA-UHFFFAOYSA-N
XLogP3.51
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxycarbonyl-5-methylfuran-2-yl)acetic acid
CID 12789057
ethyl 4-benzyl-5-methylfuran-2-carboxylate
CID 102582435
ethyl 2-methyl-5-prop-1-en-2-ylfuran-3-carboxylate
CID 121223435
methyl 5-[[2-aminoethyl(2-phenylethyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 120912761
ethyl 2-phenylacetate
CID 7590
ethyl 2-methyl-5-[(E)-1-phenylhex-1-enyl]furan-3-carboxylate
CID 122232658
ethyl 2-ethyl-3-(2-phenylethyl)benzoate
CID 118039726
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
diethyl 3-(3-phenylpropyl)furan-2,5-dicarboxylate
CID 141345102
ethyl 2,4-dioxo-5-phenylpentanoate
CID 11085699
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
ethyl 5-(2-phenylethyl)-1,2-oxazole-3-carboxylate
CID 90326174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(3-oxo-4-phenylbutyl)furan-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(3-oxo-4-phenylbutyl)furan-3-carboxylate (CID 102312423) is ethyl 2-methyl-5-(3-oxo-4-phenylbutyl)furan-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(3-oxo-4-phenylbutyl)furan-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(3-oxo-4-phenylbutyl)furan-3-carboxylate is CCOC(=O)c1cc(CCC(=O)Cc2ccccc2)oc1C.
What is the InChIKey of ethyl 2-methyl-5-(3-oxo-4-phenylbutyl)furan-3-carboxylate?
The InChIKey is YNKBGEATLOWMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-3-21-18(20)17-12-16(22-13(17)2)10-9-15(19)11-14-7-5-4-6-8-14/h4-8,12H,3,9-11H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-(3-oxo-4-phenylbutyl)furan-3-carboxylate?
ethyl 2-methyl-5-(3-oxo-4-phenylbutyl)furan-3-carboxylate has a molecular weight of 300.35 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(3-oxo-4-phenylbutyl)furan-3-carboxylate is sourced from PubChem (CID 102312423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).