(E)-4-(4-chloro-5-fluoro-2-nitrophenyl)-3-ethoxy-2-ethyl-4-oxobut-2-enoic acid

C14H13ClFNO6 — CID 88608513

IUPAC(E)-4-(4-chloro-5-fluoro-2-nitrophenyl)-3-ethoxy-2-ethyl-4-oxobut-2-enoic acid
SMILESCCO/C(C(=O)c1cc(F)c(Cl)cc1[N+](=O)[O-])=C(\CC)C(=O)O
InChIInChI=1S/C14H13ClFNO6/c1-3-7(14(19)20)13(23-4-2)12(18)8-5-10(16)9(15)6-11(8)17(21)22/h5-6H,3-4H2,1-2H3,(H,19,20)/b13-7+
InChIKeyYAZOJIWEBNRVBO-NTUHNPAUSA-N
MW345.71 g/mol
LogP3.36
Rot. Bonds7

About (E)-4-(4-chloro-5-fluoro-2-nitrophenyl)-3-ethoxy-2-ethyl-4-oxobut-2-enoic acid

(E)-4-(4-chloro-5-fluoro-2-nitrophenyl)-3-ethoxy-2-ethyl-4-oxobut-2-enoic acid (PubChem CID 88608513) has the molecular formula C14H13ClFNO6 and a molecular weight of 345.71 g/mol. Its IUPAC name is (E)-4-(4-chloro-5-fluoro-2-nitrophenyl)-3-ethoxy-2-ethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-chloro-5-fluoro-2-nitrophenyl)-3-ethoxy-2-ethyl-4-oxobut-2-enoic acid
PubChem CID88608513
Molecular FormulaC14H13ClFNO6
Molecular Weight345.71 g/mol
Exact Mass345.04
IUPAC Name(E)-4-(4-chloro-5-fluoro-2-nitrophenyl)-3-ethoxy-2-ethyl-4-oxobut-2-enoic acid
SMILESCCO/C(C(=O)c1cc(F)c(Cl)cc1[N+](=O)[O-])=C(\CC)C(=O)O
InChIInChI=1S/C14H13ClFNO6/c1-3-7(14(19)20)13(23-4-2)12(18)8-5-10(16)9(15)6-11(8)17(21)22/h5-6H,3-4H2,1-2H3,(H,19,20)/b13-7+
InChIKeyYAZOJIWEBNRVBO-NTUHNPAUSA-N
XLogP3.36
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 66078232
1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one
CID 66077079
(4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate
CID 154694360
2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid
CID 66078528
2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078775
ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate
CID 170471924
ethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate
CID 88680250
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate
CID 10733409
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
(4-chloro-5-fluoro-2-nitrophenyl)methanol
CID 91619131
ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate
CID 15892658

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chloro-5-fluoro-2-nitrophenyl)-3-ethoxy-2-ethyl-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-chloro-5-fluoro-2-nitrophenyl)-3-ethoxy-2-ethyl-4-oxobut-2-enoic acid (CID 88608513) is (E)-4-(4-chloro-5-fluoro-2-nitrophenyl)-3-ethoxy-2-ethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-chloro-5-fluoro-2-nitrophenyl)-3-ethoxy-2-ethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-chloro-5-fluoro-2-nitrophenyl)-3-ethoxy-2-ethyl-4-oxobut-2-enoic acid is CCO/C(C(=O)c1cc(F)c(Cl)cc1[N+](=O)[O-])=C(\CC)C(=O)O.
What is the InChIKey of (E)-4-(4-chloro-5-fluoro-2-nitrophenyl)-3-ethoxy-2-ethyl-4-oxobut-2-enoic acid?
The InChIKey is YAZOJIWEBNRVBO-NTUHNPAUSA-N. The full InChI is InChI=1S/C14H13ClFNO6/c1-3-7(14(19)20)13(23-4-2)12(18)8-5-10(16)9(15)6-11(8)17(21)22/h5-6H,3-4H2,1-2H3,(H,19,20)/b13-7+.
What are the key properties of (E)-4-(4-chloro-5-fluoro-2-nitrophenyl)-3-ethoxy-2-ethyl-4-oxobut-2-enoic acid?
(E)-4-(4-chloro-5-fluoro-2-nitrophenyl)-3-ethoxy-2-ethyl-4-oxobut-2-enoic acid has a molecular weight of 345.71 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chloro-5-fluoro-2-nitrophenyl)-3-ethoxy-2-ethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 88608513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).