methyl 4-[5-[1-(1,3-dioxol-4-yl)-2-phenylethyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate

C20H18O7 — CID 67425962

IUPACmethyl 4-[5-[1-(1,3-dioxol-4-yl)-2-phenylethyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=C(O)c1ccc(C(Cc2ccccc2)C2=COCO2)o1
InChIInChI=1S/C20H18O7/c1-24-20(23)16(22)10-15(21)18-8-7-17(27-18)14(19-11-25-12-26-19)9-13-5-3-2-4-6-13/h2-8,10-11,14,21H,9,12H2,1H3
InChIKeyKXCPSXVSSRNAJZ-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.09
Rot. Bonds7

About methyl 4-[5-[1-(1,3-dioxol-4-yl)-2-phenylethyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate

methyl 4-[5-[1-(1,3-dioxol-4-yl)-2-phenylethyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 67425962) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is methyl 4-[5-[1-(1,3-dioxol-4-yl)-2-phenylethyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl 4-[5-[1-(1,3-dioxol-4-yl)-2-phenylethyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID67425962
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Namemethyl 4-[5-[1-(1,3-dioxol-4-yl)-2-phenylethyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=C(O)c1ccc(C(Cc2ccccc2)C2=COCO2)o1
InChIInChI=1S/C20H18O7/c1-24-20(23)16(22)10-15(21)18-8-7-17(27-18)14(19-11-25-12-26-19)9-13-5-3-2-4-6-13/h2-8,10-11,14,21H,9,12H2,1H3
InChIKeyKXCPSXVSSRNAJZ-UHFFFAOYSA-N
XLogP3.09
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-(1,3-dioxol-4-yl)-2-phenylethyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate with MolForge

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Related Compounds

methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate
CID 67425173
ethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate
CID 68692029
3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal
CID 87453615
methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
CID 22209624
methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 75049792
methyl 5-(1-amino-2-phenylethyl)furan-2-carboxylate
CID 72983472
1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-methoxy-2H-pyrrol-5-one
CID 67487599
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
4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate
CID 51411176
5-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 69443276
methyl 4-[3-[(4-fluorophenyl)methyl]-4,5-dimethylfuran-2-yl]-4-hydroxy-2-oxobut-3-enoate
CID 67426120

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[1-(1,3-dioxol-4-yl)-2-phenylethyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl 4-[5-[1-(1,3-dioxol-4-yl)-2-phenylethyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate (CID 67425962) is methyl 4-[5-[1-(1,3-dioxol-4-yl)-2-phenylethyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl 4-[5-[1-(1,3-dioxol-4-yl)-2-phenylethyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl 4-[5-[1-(1,3-dioxol-4-yl)-2-phenylethyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate is COC(=O)C(=O)C=C(O)c1ccc(C(Cc2ccccc2)C2=COCO2)o1.
What is the InChIKey of methyl 4-[5-[1-(1,3-dioxol-4-yl)-2-phenylethyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is KXCPSXVSSRNAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7/c1-24-20(23)16(22)10-15(21)18-8-7-17(27-18)14(19-11-25-12-26-19)9-13-5-3-2-4-6-13/h2-8,10-11,14,21H,9,12H2,1H3.
What are the key properties of methyl 4-[5-[1-(1,3-dioxol-4-yl)-2-phenylethyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate?
methyl 4-[5-[1-(1,3-dioxol-4-yl)-2-phenylethyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 370.36 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[1-(1,3-dioxol-4-yl)-2-phenylethyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 67425962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).