ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4-fluorobut-2-enoate

C16H19ClFNO4 — CID 140553611

IUPACethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4-fluorobut-2-enoate
SMILESCCOC(=O)/C=C(\CF)NC(CC(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClFNO4/c1-3-23-16(21)8-13(10-18)19-14(9-15(20)22-2)11-4-6-12(17)7-5-11/h4-8,14,19H,3,9-10H2,1-2H3/b13-8+
InChIKeyLETFJZKYEGLJDF-MDWZMJQESA-N
MW343.78 g/mol
LogP2.95
Rot. Bonds8

About ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4-fluorobut-2-enoate

ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4-fluorobut-2-enoate (PubChem CID 140553611) has the molecular formula C16H19ClFNO4 and a molecular weight of 343.78 g/mol. Its IUPAC name is ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4-fluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4-fluorobut-2-enoate
PubChem CID140553611
Molecular FormulaC16H19ClFNO4
Molecular Weight343.78 g/mol
Exact Mass343.10
IUPAC Nameethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4-fluorobut-2-enoate
SMILESCCOC(=O)/C=C(\CF)NC(CC(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClFNO4/c1-3-23-16(21)8-13(10-18)19-14(9-15(20)22-2)11-4-6-12(17)7-5-11/h4-8,14,19H,3,9-10H2,1-2H3/b13-8+
InChIKeyLETFJZKYEGLJDF-MDWZMJQESA-N
XLogP2.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.78
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4-fluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4-fluorobut-2-enoate (CID 140553611) is ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4-fluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4-fluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4-fluorobut-2-enoate is CCOC(=O)/C=C(\CF)NC(CC(=O)OC)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4-fluorobut-2-enoate?
The InChIKey is LETFJZKYEGLJDF-MDWZMJQESA-N. The full InChI is InChI=1S/C16H19ClFNO4/c1-3-23-16(21)8-13(10-18)19-14(9-15(20)22-2)11-4-6-12(17)7-5-11/h4-8,14,19H,3,9-10H2,1-2H3/b13-8+.
What are the key properties of ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4-fluorobut-2-enoate?
ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4-fluorobut-2-enoate has a molecular weight of 343.78 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4-fluorobut-2-enoate is sourced from PubChem (CID 140553611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).