benzyl 4-[(Z)-3-ethoxy-1-fluoro-2-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate

C17H17FN2O5 — CID 11791991

IUPACbenzyl 4-[(Z)-3-ethoxy-1-fluoro-2-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate
SMILESCCOC(=O)/C(OC)=C(/F)c1cn(C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C17H17FN2O5/c1-3-24-16(21)15(23-2)14(18)13-9-20(11-19-13)17(22)25-10-12-7-5-4-6-8-12/h4-9,11H,3,10H2,1-2H3/b15-14-
InChIKeyDYTACHSEXWAVOY-PFONDFGASA-N
MW348.33 g/mol
LogP2.92
Rot. Bonds6

About benzyl 4-[(Z)-3-ethoxy-1-fluoro-2-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate

benzyl 4-[(Z)-3-ethoxy-1-fluoro-2-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate (PubChem CID 11791991) has the molecular formula C17H17FN2O5 and a molecular weight of 348.33 g/mol. Its IUPAC name is benzyl 4-[(Z)-3-ethoxy-1-fluoro-2-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(Z)-3-ethoxy-1-fluoro-2-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate
PubChem CID11791991
Molecular FormulaC17H17FN2O5
Molecular Weight348.33 g/mol
Exact Mass348.11
IUPAC Namebenzyl 4-[(Z)-3-ethoxy-1-fluoro-2-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate
SMILESCCOC(=O)/C(OC)=C(/F)c1cn(C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C17H17FN2O5/c1-3-24-16(21)15(23-2)14(18)13-9-20(11-19-13)17(22)25-10-12-7-5-4-6-8-12/h4-9,11H,3,10H2,1-2H3/b15-14-
InChIKeyDYTACHSEXWAVOY-PFONDFGASA-N
XLogP2.92
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(Z)-3-ethoxy-1-fluoro-2-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate?
The IUPAC name of benzyl 4-[(Z)-3-ethoxy-1-fluoro-2-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate (CID 11791991) is benzyl 4-[(Z)-3-ethoxy-1-fluoro-2-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate.
What is the SMILES notation for benzyl 4-[(Z)-3-ethoxy-1-fluoro-2-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate?
The canonical SMILES for benzyl 4-[(Z)-3-ethoxy-1-fluoro-2-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate is CCOC(=O)/C(OC)=C(/F)c1cn(C(=O)OCc2ccccc2)cn1.
What is the InChIKey of benzyl 4-[(Z)-3-ethoxy-1-fluoro-2-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate?
The InChIKey is DYTACHSEXWAVOY-PFONDFGASA-N. The full InChI is InChI=1S/C17H17FN2O5/c1-3-24-16(21)15(23-2)14(18)13-9-20(11-19-13)17(22)25-10-12-7-5-4-6-8-12/h4-9,11H,3,10H2,1-2H3/b15-14-.
What are the key properties of benzyl 4-[(Z)-3-ethoxy-1-fluoro-2-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate?
benzyl 4-[(Z)-3-ethoxy-1-fluoro-2-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate has a molecular weight of 348.33 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(Z)-3-ethoxy-1-fluoro-2-methoxy-3-oxoprop-1-enyl]imidazole-1-carboxylate is sourced from PubChem (CID 11791991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).