N-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide

C16H12F2N2O4 — CID 953075

IUPACN-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1ccccc1OC(F)F
InChIInChI=1S/C16H12F2N2O4/c17-16(18)24-14-7-2-1-6-13(14)19-15(21)9-8-11-4-3-5-12(10-11)20(22)23/h1-10,16H,(H,19,21)
InChIKeyFXUPNLYWUYYJRY-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.85
Rot. Bonds6

About N-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide

N-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 953075) has the molecular formula C16H12F2N2O4 and a molecular weight of 334.28 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID953075
Molecular FormulaC16H12F2N2O4
Molecular Weight334.28 g/mol
Exact Mass334.08
IUPAC NameN-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1ccccc1OC(F)F
InChIInChI=1S/C16H12F2N2O4/c17-16(18)24-14-7-2-1-6-13(14)19-15(21)9-8-11-4-3-5-12(10-11)20(22)23/h1-10,16H,(H,19,21)
InChIKeyFXUPNLYWUYYJRY-UHFFFAOYSA-N
XLogP3.85
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.85
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'}

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Related Compounds

(E)-N-[4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7719725
(E)-N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 42993166
(E)-N-[2-(difluoromethoxy)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 17395073
(E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6213183
N-(2-fluoro-5-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4632907
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 26561960
(Z)-N-(2,4-dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2268412
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
(E)-3-(3-nitrophenyl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 6289668
N-(2-benzylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4812357
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
(E)-N-[(2-ethoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176240

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 953075) is N-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1ccccc1OC(F)F.
What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is FXUPNLYWUYYJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O4/c17-16(18)24-14-7-2-1-6-13(14)19-15(21)9-8-11-4-3-5-12(10-11)20(22)23/h1-10,16H,(H,19,21).
What are the key properties of N-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
N-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 334.28 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 953075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).