methyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate

C24H21FN2O6 — CID 86615141

IUPACmethyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate
SMILESCOC(=O)C(OC(=O)/C=C/c1ccc(-n2cnc(C)c2)c(OC)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21FN2O6/c1-15-13-27(14-26-15)19-10-4-16(12-20(19)31-2)5-11-21(28)33-23(24(30)32-3)22(29)17-6-8-18(25)9-7-17/h4-14,23H,1-3H3/b11-5+
InChIKeyBPOXBAPVARJPDF-VZUCSPMQSA-N
MW452.44 g/mol
LogP3.31
Rot. Bonds8

About methyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate

methyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate (PubChem CID 86615141) has the molecular formula C24H21FN2O6 and a molecular weight of 452.44 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate
PubChem CID86615141
Molecular FormulaC24H21FN2O6
Molecular Weight452.44 g/mol
Exact Mass452.14
IUPAC Namemethyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate
SMILESCOC(=O)C(OC(=O)/C=C/c1ccc(-n2cnc(C)c2)c(OC)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21FN2O6/c1-15-13-27(14-26-15)19-10-4-16(12-20(19)31-2)5-11-21(28)33-23(24(30)32-3)22(29)17-6-8-18(25)9-7-17/h4-14,23H,1-3H3/b11-5+
InChIKeyBPOXBAPVARJPDF-VZUCSPMQSA-N
XLogP3.31
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
N'-[1-(4-fluorophenyl)ethyl]-N-methoxy-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enimidamide
CID 74401540
N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960853
(E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 143143651
N-[3-(4-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 67067349
3-methoxy-4-(4-methylimidazol-1-yl)benzohydrazide;dihydrochloride
CID 66607849
(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 66838905
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960110
N-[2-(3-fluorophenoxy)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 66961577
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid
CID 66961666

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate (CID 86615141) is methyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate is COC(=O)C(OC(=O)/C=C/c1ccc(-n2cnc(C)c2)c(OC)c1)C(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate?
The InChIKey is BPOXBAPVARJPDF-VZUCSPMQSA-N. The full InChI is InChI=1S/C24H21FN2O6/c1-15-13-27(14-26-15)19-10-4-16(12-20(19)31-2)5-11-21(28)33-23(24(30)32-3)22(29)17-6-8-18(25)9-7-17/h4-14,23H,1-3H3/b11-5+.
What are the key properties of methyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate?
methyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate has a molecular weight of 452.44 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate is sourced from PubChem (CID 86615141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).