ethyl (Z)-3-(5-fluoro-2-methoxyanilino)but-2-enoate

C13H16FNO3 — CID 67078041

IUPACethyl (Z)-3-(5-fluoro-2-methoxyanilino)but-2-enoate
SMILESCCOC(=O)/C=C(/C)Nc1cc(F)ccc1OC
InChIInChI=1S/C13H16FNO3/c1-4-18-13(16)7-9(2)15-11-8-10(14)5-6-12(11)17-3/h5-8,15H,4H2,1-3H3/b9-7-
InChIKeyVZWXUZLTJDHVMK-CLFYSBASSA-N
MW253.27 g/mol
LogP2.71
Rot. Bonds5

About ethyl (Z)-3-(5-fluoro-2-methoxyanilino)but-2-enoate

ethyl (Z)-3-(5-fluoro-2-methoxyanilino)but-2-enoate (PubChem CID 67078041) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is ethyl (Z)-3-(5-fluoro-2-methoxyanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(5-fluoro-2-methoxyanilino)but-2-enoate
PubChem CID67078041
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Nameethyl (Z)-3-(5-fluoro-2-methoxyanilino)but-2-enoate
SMILESCCOC(=O)/C=C(/C)Nc1cc(F)ccc1OC
InChIInChI=1S/C13H16FNO3/c1-4-18-13(16)7-9(2)15-11-8-10(14)5-6-12(11)17-3/h5-8,15H,4H2,1-3H3/b9-7-
InChIKeyVZWXUZLTJDHVMK-CLFYSBASSA-N
XLogP2.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(5-fluoro-2-methoxyanilino)but-2-enoate?
The IUPAC name of ethyl (Z)-3-(5-fluoro-2-methoxyanilino)but-2-enoate (CID 67078041) is ethyl (Z)-3-(5-fluoro-2-methoxyanilino)but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(5-fluoro-2-methoxyanilino)but-2-enoate?
The canonical SMILES for ethyl (Z)-3-(5-fluoro-2-methoxyanilino)but-2-enoate is CCOC(=O)/C=C(/C)Nc1cc(F)ccc1OC.
What is the InChIKey of ethyl (Z)-3-(5-fluoro-2-methoxyanilino)but-2-enoate?
The InChIKey is VZWXUZLTJDHVMK-CLFYSBASSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-4-18-13(16)7-9(2)15-11-8-10(14)5-6-12(11)17-3/h5-8,15H,4H2,1-3H3/b9-7-.
What are the key properties of ethyl (Z)-3-(5-fluoro-2-methoxyanilino)but-2-enoate?
ethyl (Z)-3-(5-fluoro-2-methoxyanilino)but-2-enoate has a molecular weight of 253.27 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(5-fluoro-2-methoxyanilino)but-2-enoate is sourced from PubChem (CID 67078041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).