3-(4-chloro-3-nitrophenyl)-N-[2-(4-fluorophenoxy)ethyl]prop-2-enamide

C17H14ClFN2O4 — CID 55597545

IUPAC3-(4-chloro-3-nitrophenyl)-N-[2-(4-fluorophenoxy)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)NCCOc1ccc(F)cc1
InChIInChI=1S/C17H14ClFN2O4/c18-15-7-1-12(11-16(15)21(23)24)2-8-17(22)20-9-10-25-14-5-3-13(19)4-6-14/h1-8,11H,9-10H2,(H,20,22)
InChIKeyXLJGUEULRDMLCT-UHFFFAOYSA-N
MW364.76 g/mol
LogP3.60
Rot. Bonds7

About 3-(4-chloro-3-nitrophenyl)-N-[2-(4-fluorophenoxy)ethyl]prop-2-enamide

3-(4-chloro-3-nitrophenyl)-N-[2-(4-fluorophenoxy)ethyl]prop-2-enamide (PubChem CID 55597545) has the molecular formula C17H14ClFN2O4 and a molecular weight of 364.76 g/mol. Its IUPAC name is 3-(4-chloro-3-nitrophenyl)-N-[2-(4-fluorophenoxy)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-chloro-3-nitrophenyl)-N-[2-(4-fluorophenoxy)ethyl]prop-2-enamide
PubChem CID55597545
Molecular FormulaC17H14ClFN2O4
Molecular Weight364.76 g/mol
Exact Mass364.06
IUPAC Name3-(4-chloro-3-nitrophenyl)-N-[2-(4-fluorophenoxy)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)NCCOc1ccc(F)cc1
InChIInChI=1S/C17H14ClFN2O4/c18-15-7-1-12(11-16(15)21(23)24)2-8-17(22)20-9-10-25-14-5-3-13(19)4-6-14/h1-8,11H,9-10H2,(H,20,22)
InChIKeyXLJGUEULRDMLCT-UHFFFAOYSA-N
XLogP3.60
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(E)-3-(4-chloro-3-nitrophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 24644491
N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 76859490
N-[2-(4-chlorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3127033
N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 613031
(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide
CID 24639576
2-(4-cyanophenoxy)ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 42374187
N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
methyl 4-[[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]methyl]benzoate
CID 38018241
(E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 9022525
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911
3-(4-chloro-3-nitrophenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 4820202

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitrophenyl)-N-[2-(4-fluorophenoxy)ethyl]prop-2-enamide?
The IUPAC name of 3-(4-chloro-3-nitrophenyl)-N-[2-(4-fluorophenoxy)ethyl]prop-2-enamide (CID 55597545) is 3-(4-chloro-3-nitrophenyl)-N-[2-(4-fluorophenoxy)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(4-chloro-3-nitrophenyl)-N-[2-(4-fluorophenoxy)ethyl]prop-2-enamide?
The canonical SMILES for 3-(4-chloro-3-nitrophenyl)-N-[2-(4-fluorophenoxy)ethyl]prop-2-enamide is O=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)NCCOc1ccc(F)cc1.
What is the InChIKey of 3-(4-chloro-3-nitrophenyl)-N-[2-(4-fluorophenoxy)ethyl]prop-2-enamide?
The InChIKey is XLJGUEULRDMLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O4/c18-15-7-1-12(11-16(15)21(23)24)2-8-17(22)20-9-10-25-14-5-3-13(19)4-6-14/h1-8,11H,9-10H2,(H,20,22).
What are the key properties of 3-(4-chloro-3-nitrophenyl)-N-[2-(4-fluorophenoxy)ethyl]prop-2-enamide?
3-(4-chloro-3-nitrophenyl)-N-[2-(4-fluorophenoxy)ethyl]prop-2-enamide has a molecular weight of 364.76 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitrophenyl)-N-[2-(4-fluorophenoxy)ethyl]prop-2-enamide is sourced from PubChem (CID 55597545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).