methyl 3-(4-fluorophenyl)imino-2-phenylprop-2-enoate

C16H12FNO2 — CID 166063338

IUPACmethyl 3-(4-fluorophenyl)imino-2-phenylprop-2-enoate
SMILESCOC(=O)C(=C=Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C16H12FNO2/c1-20-16(19)15(12-5-3-2-4-6-12)11-18-14-9-7-13(17)8-10-14/h2-10H,1H3
InChIKeyXSRLAQKDJCYLRS-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.38
Rot. Bonds3

About methyl 3-(4-fluorophenyl)imino-2-phenylprop-2-enoate

methyl 3-(4-fluorophenyl)imino-2-phenylprop-2-enoate (PubChem CID 166063338) has the molecular formula C16H12FNO2 and a molecular weight of 269.27 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)imino-2-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)imino-2-phenylprop-2-enoate
PubChem CID166063338
Molecular FormulaC16H12FNO2
Molecular Weight269.27 g/mol
Exact Mass269.09
IUPAC Namemethyl 3-(4-fluorophenyl)imino-2-phenylprop-2-enoate
SMILESCOC(=O)C(=C=Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C16H12FNO2/c1-20-16(19)15(12-5-3-2-4-6-12)11-18-14-9-7-13(17)8-10-14/h2-10H,1H3
InChIKeyXSRLAQKDJCYLRS-UHFFFAOYSA-N
XLogP3.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(4-fluorophenyl)imino-2-phenylprop-2-enoate?
The IUPAC name of methyl 3-(4-fluorophenyl)imino-2-phenylprop-2-enoate (CID 166063338) is methyl 3-(4-fluorophenyl)imino-2-phenylprop-2-enoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)imino-2-phenylprop-2-enoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)imino-2-phenylprop-2-enoate is COC(=O)C(=C=Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)imino-2-phenylprop-2-enoate?
The InChIKey is XSRLAQKDJCYLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2/c1-20-16(19)15(12-5-3-2-4-6-12)11-18-14-9-7-13(17)8-10-14/h2-10H,1H3.
What are the key properties of methyl 3-(4-fluorophenyl)imino-2-phenylprop-2-enoate?
methyl 3-(4-fluorophenyl)imino-2-phenylprop-2-enoate has a molecular weight of 269.27 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)imino-2-phenylprop-2-enoate is sourced from PubChem (CID 166063338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).