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

C24H21FN2O6 — CID 90989142

IUPACmethyl 3-(4-fluorophenyl)-2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyloxy]-3-oxopropanoate
SMILESCOC(=O)C(OC(=O)C=Cc1ccc(-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
InChIKeyBPOXBAPVARJPDF-UHFFFAOYSA-N
MW452.44 g/mol
LogP3.31
Rot. Bonds8

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

methyl 3-(4-fluorophenyl)-2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyloxy]-3-oxopropanoate (PubChem CID 90989142) has the molecular formula C24H21FN2O6 and a molecular weight of 452.44 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyloxy]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyloxy]-3-oxopropanoate
PubChem CID90989142
Molecular FormulaC24H21FN2O6
Molecular Weight452.44 g/mol
Exact Mass452.14
IUPAC Namemethyl 3-(4-fluorophenyl)-2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyloxy]-3-oxopropanoate
SMILESCOC(=O)C(OC(=O)C=Cc1ccc(-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
InChIKeyBPOXBAPVARJPDF-UHFFFAOYSA-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'}

Analyze methyl 3-(4-fluorophenyl)-2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyloxy]-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyloxy]-3-oxopropanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyloxy]-3-oxopropanoate (CID 90989142) is methyl 3-(4-fluorophenyl)-2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyloxy]-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyloxy]-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyloxy]-3-oxopropanoate is COC(=O)C(OC(=O)C=Cc1ccc(-n2cnc(C)c2)c(OC)c1)C(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyloxy]-3-oxopropanoate?
The InChIKey is BPOXBAPVARJPDF-UHFFFAOYSA-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.
What are the key properties of methyl 3-(4-fluorophenyl)-2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyloxy]-3-oxopropanoate?
methyl 3-(4-fluorophenyl)-2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyloxy]-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-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyloxy]-3-oxopropanoate is sourced from PubChem (CID 90989142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).