[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C18H12ClF3N2O5 — CID 29142782

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H12ClF3N2O5/c19-14-6-5-13(9-15(14)24(27)28)23-16(25)10-29-17(26)7-4-11-2-1-3-12(8-11)18(20,21)22/h1-9H,10H2,(H,23,25)/b7-4+
InChIKeyKYTUDPNCFPAJQN-QPJJXVBHSA-N
MW428.75 g/mol
LogP4.46
Rot. Bonds6

About [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 29142782) has the molecular formula C18H12ClF3N2O5 and a molecular weight of 428.75 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID29142782
Molecular FormulaC18H12ClF3N2O5
Molecular Weight428.75 g/mol
Exact Mass428.04
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H12ClF3N2O5/c19-14-6-5-13(9-15(14)24(27)28)23-16(25)10-29-17(26)7-4-11-2-1-3-12(8-11)18(20,21)22/h1-9H,10H2,(H,23,25)/b7-4+
InChIKeyKYTUDPNCFPAJQN-QPJJXVBHSA-N
XLogP4.46
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.75
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41358431
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 4056547
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4046360
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2388527
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29141588
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6212584
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486343
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2630065
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41356834
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 26752400
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-chloro-3-nitrobenzoate
CID 7768132
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2512041

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 29142782) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is KYTUDPNCFPAJQN-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H12ClF3N2O5/c19-14-6-5-13(9-15(14)24(27)28)23-16(25)10-29-17(26)7-4-11-2-1-3-12(8-11)18(20,21)22/h1-9H,10H2,(H,23,25)/b7-4+.
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 428.75 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 29142782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).