(E)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-nitrophenyl)prop-2-enamide

C19H14F2N2O4 — CID 90577771

IUPAC(E)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC#CCOc1ccc(F)cc1F
InChIInChI=1S/C19H14F2N2O4/c20-15-6-9-18(17(21)13-15)27-12-2-1-11-22-19(24)10-5-14-3-7-16(8-4-14)23(25)26/h3-10,13H,11-12H2,(H,22,24)/b10-5+
InChIKeyYWXZQYLJPYNHLV-BJMVGYQFSA-N
MW372.33 g/mol
LogP3.08
Rot. Bonds6

About (E)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 90577771) has the molecular formula C19H14F2N2O4 and a molecular weight of 372.33 g/mol. Its IUPAC name is (E)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID90577771
Molecular FormulaC19H14F2N2O4
Molecular Weight372.33 g/mol
Exact Mass372.09
IUPAC Name(E)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC#CCOc1ccc(F)cc1F
InChIInChI=1S/C19H14F2N2O4/c20-15-6-9-18(17(21)13-15)27-12-2-1-11-22-19(24)10-5-14-3-7-16(8-4-14)23(25)26/h3-10,13H,11-12H2,(H,22,24)/b10-5+
InChIKeyYWXZQYLJPYNHLV-BJMVGYQFSA-N
XLogP3.08
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-nitrophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide
CID 90577901
N-[4-(2,4-difluorophenoxy)but-2-ynyl]pentanamide
CID 90577630
(E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
CID 9308502
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 76858235
ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate
CID 90577648
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide
CID 90577659
3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5235335
4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
CID 90577685
(E)-N-[4-(2-chlorophenoxy)but-2-ynyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 90574858
N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2873871

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-nitrophenyl)prop-2-enamide (CID 90577771) is (E)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC#CCOc1ccc(F)cc1F.
What is the InChIKey of (E)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is YWXZQYLJPYNHLV-BJMVGYQFSA-N. The full InChI is InChI=1S/C19H14F2N2O4/c20-15-6-9-18(17(21)13-15)27-12-2-1-11-22-19(24)10-5-14-3-7-16(8-4-14)23(25)26/h3-10,13H,11-12H2,(H,22,24)/b10-5+.
What are the key properties of (E)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 372.33 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 90577771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).