methyl (E)-3-[2-[(4-fluorophenyl)iminomethylideneamino]phenyl]but-2-enoate

C18H15FN2O2 — CID 135053141

IUPACmethyl (E)-3-[2-[(4-fluorophenyl)iminomethylideneamino]phenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccccc1N=C=Nc1ccc(F)cc1
InChIInChI=1S/C18H15FN2O2/c1-13(11-18(22)23-2)16-5-3-4-6-17(16)21-12-20-15-9-7-14(19)8-10-15/h3-11H,1-2H3/b13-11+
InChIKeyOKJCQLKGOQIGME-ACCUITESSA-N
MW310.33 g/mol
LogP4.54
Rot. Bonds4

About methyl (E)-3-[2-[(4-fluorophenyl)iminomethylideneamino]phenyl]but-2-enoate

methyl (E)-3-[2-[(4-fluorophenyl)iminomethylideneamino]phenyl]but-2-enoate (PubChem CID 135053141) has the molecular formula C18H15FN2O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is methyl (E)-3-[2-[(4-fluorophenyl)iminomethylideneamino]phenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(4-fluorophenyl)iminomethylideneamino]phenyl]but-2-enoate
PubChem CID135053141
Molecular FormulaC18H15FN2O2
Molecular Weight310.33 g/mol
Exact Mass310.11
IUPAC Namemethyl (E)-3-[2-[(4-fluorophenyl)iminomethylideneamino]phenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccccc1N=C=Nc1ccc(F)cc1
InChIInChI=1S/C18H15FN2O2/c1-13(11-18(22)23-2)16-5-3-4-6-17(16)21-12-20-15-9-7-14(19)8-10-15/h3-11H,1-2H3/b13-11+
InChIKeyOKJCQLKGOQIGME-ACCUITESSA-N
XLogP4.54
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(4-fluorophenyl)iminomethylideneamino]phenyl]but-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(4-fluorophenyl)iminomethylideneamino]phenyl]but-2-enoate (CID 135053141) is methyl (E)-3-[2-[(4-fluorophenyl)iminomethylideneamino]phenyl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(4-fluorophenyl)iminomethylideneamino]phenyl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(4-fluorophenyl)iminomethylideneamino]phenyl]but-2-enoate is COC(=O)/C=C(\C)c1ccccc1N=C=Nc1ccc(F)cc1.
What is the InChIKey of methyl (E)-3-[2-[(4-fluorophenyl)iminomethylideneamino]phenyl]but-2-enoate?
The InChIKey is OKJCQLKGOQIGME-ACCUITESSA-N. The full InChI is InChI=1S/C18H15FN2O2/c1-13(11-18(22)23-2)16-5-3-4-6-17(16)21-12-20-15-9-7-14(19)8-10-15/h3-11H,1-2H3/b13-11+.
What are the key properties of methyl (E)-3-[2-[(4-fluorophenyl)iminomethylideneamino]phenyl]but-2-enoate?
methyl (E)-3-[2-[(4-fluorophenyl)iminomethylideneamino]phenyl]but-2-enoate has a molecular weight of 310.33 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[(4-fluorophenyl)iminomethylideneamino]phenyl]but-2-enoate is sourced from PubChem (CID 135053141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).