ethyl (2E,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoate

C14H13ClFNO3 — CID 67128483

IUPACethyl (2E,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoate
SMILESCCOC(=O)/C(N)=C\C(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C14H13ClFNO3/c1-2-20-14(19)13(17)8-11(18)6-4-9-3-5-10(15)7-12(9)16/h3-8H,2,17H2,1H3/b6-4+,13-8+
InChIKeyBCKGRCXYHNWAGP-HDZFOZLDSA-N
MW297.71 g/mol
LogP2.47
Rot. Bonds5

About ethyl (2E,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoate

ethyl (2E,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoate (PubChem CID 67128483) has the molecular formula C14H13ClFNO3 and a molecular weight of 297.71 g/mol. Its IUPAC name is ethyl (2E,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2E,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoate
PubChem CID67128483
Molecular FormulaC14H13ClFNO3
Molecular Weight297.71 g/mol
Exact Mass297.06
IUPAC Nameethyl (2E,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoate
SMILESCCOC(=O)/C(N)=C\C(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C14H13ClFNO3/c1-2-20-14(19)13(17)8-11(18)6-4-9-3-5-10(15)7-12(9)16/h3-8H,2,17H2,1H3/b6-4+,13-8+
InChIKeyBCKGRCXYHNWAGP-HDZFOZLDSA-N
XLogP2.47
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 52.47
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 (2E,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoate?
The IUPAC name of ethyl (2E,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoate (CID 67128483) is ethyl (2E,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoate.
What is the SMILES notation for ethyl (2E,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoate?
The canonical SMILES for ethyl (2E,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoate is CCOC(=O)/C(N)=C\C(=O)/C=C/c1ccc(Cl)cc1F.
What is the InChIKey of ethyl (2E,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoate?
The InChIKey is BCKGRCXYHNWAGP-HDZFOZLDSA-N. The full InChI is InChI=1S/C14H13ClFNO3/c1-2-20-14(19)13(17)8-11(18)6-4-9-3-5-10(15)7-12(9)16/h3-8H,2,17H2,1H3/b6-4+,13-8+.
What are the key properties of ethyl (2E,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoate?
ethyl (2E,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoate has a molecular weight of 297.71 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5E)-2-amino-6-(4-chloro-2-fluorophenyl)-4-oxohexa-2,5-dienoate is sourced from PubChem (CID 67128483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).