methyl 4-[3-[(4-fluorophenyl)methyl]-4,5-dimethylfuran-2-yl]-4-hydroxy-2-oxobut-3-enoate

C18H17FO5 — CID 67426120

IUPACmethyl 4-[3-[(4-fluorophenyl)methyl]-4,5-dimethylfuran-2-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=C(O)c1oc(C)c(C)c1Cc1ccc(F)cc1
InChIInChI=1S/C18H17FO5/c1-10-11(2)24-17(15(20)9-16(21)18(22)23-3)14(10)8-12-4-6-13(19)7-5-12/h4-7,9,20H,8H2,1-3H3
InChIKeyQXANMNJNKSYQKJ-UHFFFAOYSA-N
MW332.33 g/mol
LogP3.27
Rot. Bonds5

About methyl 4-[3-[(4-fluorophenyl)methyl]-4,5-dimethylfuran-2-yl]-4-hydroxy-2-oxobut-3-enoate

methyl 4-[3-[(4-fluorophenyl)methyl]-4,5-dimethylfuran-2-yl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 67426120) has the molecular formula C18H17FO5 and a molecular weight of 332.33 g/mol. Its IUPAC name is methyl 4-[3-[(4-fluorophenyl)methyl]-4,5-dimethylfuran-2-yl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-fluorophenyl)methyl]-4,5-dimethylfuran-2-yl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID67426120
Molecular FormulaC18H17FO5
Molecular Weight332.33 g/mol
Exact Mass332.11
IUPAC Namemethyl 4-[3-[(4-fluorophenyl)methyl]-4,5-dimethylfuran-2-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=C(O)c1oc(C)c(C)c1Cc1ccc(F)cc1
InChIInChI=1S/C18H17FO5/c1-10-11(2)24-17(15(20)9-16(21)18(22)23-3)14(10)8-12-4-6-13(19)7-5-12/h4-7,9,20H,8H2,1-3H3
InChIKeyQXANMNJNKSYQKJ-UHFFFAOYSA-N
XLogP3.27
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 53.27
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'}

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Related Compounds

methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
CID 22209624
1-[3-[(4-fluorophenyl)methyl]-4,5-dimethylfuran-2-yl]ethanone
CID 66790029
methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate
CID 67425173
methyl 5-[5-[(4-fluorophenyl)methyl]-2-methyl-1,3-oxazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate
CID 66789307
2-[(4-fluorophenyl)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid
CID 82291025
methyl (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82551401
methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 75049792
methyl (Z)-5-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]-4-hydroxy-2,5-dioxopent-3-enoate
CID 87151785
methyl (Z)-4-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enoate
CID 6917291
methyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370211
methyl 4-(2,6-diethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 74565208
methyl 4-[(Z)-1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2242891

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-fluorophenyl)methyl]-4,5-dimethylfuran-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl 4-[3-[(4-fluorophenyl)methyl]-4,5-dimethylfuran-2-yl]-4-hydroxy-2-oxobut-3-enoate (CID 67426120) is methyl 4-[3-[(4-fluorophenyl)methyl]-4,5-dimethylfuran-2-yl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl 4-[3-[(4-fluorophenyl)methyl]-4,5-dimethylfuran-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl 4-[3-[(4-fluorophenyl)methyl]-4,5-dimethylfuran-2-yl]-4-hydroxy-2-oxobut-3-enoate is COC(=O)C(=O)C=C(O)c1oc(C)c(C)c1Cc1ccc(F)cc1.
What is the InChIKey of methyl 4-[3-[(4-fluorophenyl)methyl]-4,5-dimethylfuran-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is QXANMNJNKSYQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO5/c1-10-11(2)24-17(15(20)9-16(21)18(22)23-3)14(10)8-12-4-6-13(19)7-5-12/h4-7,9,20H,8H2,1-3H3.
What are the key properties of methyl 4-[3-[(4-fluorophenyl)methyl]-4,5-dimethylfuran-2-yl]-4-hydroxy-2-oxobut-3-enoate?
methyl 4-[3-[(4-fluorophenyl)methyl]-4,5-dimethylfuran-2-yl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 332.33 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-fluorophenyl)methyl]-4,5-dimethylfuran-2-yl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 67426120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).