(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[4-(difluoromethoxy)phenyl]prop-2-enamide

C17H12F4N2O5 — CID 2323614

IUPAC(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[4-(difluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H12F4N2O5/c18-16(19)27-13-5-2-11(3-6-13)22-15(24)8-1-10-9-12(23(25)26)4-7-14(10)28-17(20)21/h1-9,16-17H,(H,22,24)/b8-1+
InChIKeyNUQXONIUIXQXJM-UNXLUWIOSA-N
MW400.28 g/mol
LogP4.45
Rot. Bonds8

About (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[4-(difluoromethoxy)phenyl]prop-2-enamide

(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[4-(difluoromethoxy)phenyl]prop-2-enamide (PubChem CID 2323614) has the molecular formula C17H12F4N2O5 and a molecular weight of 400.28 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[4-(difluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[4-(difluoromethoxy)phenyl]prop-2-enamide
PubChem CID2323614
Molecular FormulaC17H12F4N2O5
Molecular Weight400.28 g/mol
Exact Mass400.07
IUPAC Name(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[4-(difluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H12F4N2O5/c18-16(19)27-13-5-2-11(3-6-13)22-15(24)8-1-10-9-12(23(25)26)4-7-14(10)28-17(20)21/h1-9,16-17H,(H,22,24)/b8-1+
InChIKeyNUQXONIUIXQXJM-UNXLUWIOSA-N
XLogP4.45
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 54.45
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[4-(difluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[4-(difluoromethoxy)phenyl]prop-2-enamide (CID 2323614) is (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[4-(difluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[4-(difluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[4-(difluoromethoxy)phenyl]prop-2-enamide is O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[4-(difluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is NUQXONIUIXQXJM-UNXLUWIOSA-N. The full InChI is InChI=1S/C17H12F4N2O5/c18-16(19)27-13-5-2-11(3-6-13)22-15(24)8-1-10-9-12(23(25)26)4-7-14(10)28-17(20)21/h1-9,16-17H,(H,22,24)/b8-1+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[4-(difluoromethoxy)phenyl]prop-2-enamide?
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[4-(difluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 400.28 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[4-(difluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 2323614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).