methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate

C16H14O5 — CID 67425173

IUPACmethyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=C(O)c1ccc(Cc2ccccc2)o1
InChIInChI=1S/C16H14O5/c1-20-16(19)14(18)10-13(17)15-8-7-12(21-15)9-11-5-3-2-4-6-11/h2-8,10,17H,9H2,1H3
InChIKeyAPVHUHWYCLHRND-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.51
Rot. Bonds5

About methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate

methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 67425173) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID67425173
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Namemethyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=C(O)c1ccc(Cc2ccccc2)o1
InChIInChI=1S/C16H14O5/c1-20-16(19)14(18)10-13(17)15-8-7-12(21-15)9-11-5-3-2-4-6-11/h2-8,10,17H,9H2,1H3
InChIKeyAPVHUHWYCLHRND-UHFFFAOYSA-N
XLogP2.51
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate with MolForge

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Related Compounds

methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
CID 22209624
methyl 4-[5-[1-(1,3-dioxol-4-yl)-2-phenylethyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
CID 67425962
methyl 4-[3-[(4-fluorophenyl)methyl]-4,5-dimethylfuran-2-yl]-4-hydroxy-2-oxobut-3-enoate
CID 67426120
methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 75049792
methyl 2-(4-benzylphenyl)-2-oxoacetate
CID 112616475
methyl (Z)-4-[4-(dibenzylamino)phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11025799
methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate
CID 17245071
methyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 74565208
methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
CID 13165118
methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate
CID 45047648
methyl (Z)-4-(1-benzyl-2,4-dioxopyrimidin-5-yl)-4-hydroxy-2-oxobut-3-enoate
CID 58914576
methyl 5-[5-[(4-fluorophenyl)methyl]-2-methyl-1,3-oxazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate
CID 66789307

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate (CID 67425173) is methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate is COC(=O)C(=O)C=C(O)c1ccc(Cc2ccccc2)o1.
What is the InChIKey of methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is APVHUHWYCLHRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-20-16(19)14(18)10-13(17)15-8-7-12(21-15)9-11-5-3-2-4-6-11/h2-8,10,17H,9H2,1H3.
What are the key properties of methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate?
methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 286.28 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 67425173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).