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

C17H12F4N2O5 — CID 6151899

IUPAC(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[3-(difluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)Nc1cccc(OC(F)F)c1
InChIInChI=1S/C17H12F4N2O5/c18-16(19)27-13-3-1-2-11(9-13)22-15(24)7-4-10-8-12(23(25)26)5-6-14(10)28-17(20)21/h1-9,16-17H,(H,22,24)/b7-4+
InChIKeyIPUWDTBJFAFJIW-QPJJXVBHSA-N
MW400.28 g/mol
LogP4.45
Rot. Bonds8

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

(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[3-(difluoromethoxy)phenyl]prop-2-enamide (PubChem CID 6151899) 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-[3-(difluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[3-(difluoromethoxy)phenyl]prop-2-enamide
PubChem CID6151899
Molecular FormulaC17H12F4N2O5
Molecular Weight400.28 g/mol
Exact Mass400.07
IUPAC Name(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[3-(difluoromethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)Nc1cccc(OC(F)F)c1
InChIInChI=1S/C17H12F4N2O5/c18-16(19)27-13-3-1-2-11(9-13)22-15(24)7-4-10-8-12(23(25)26)5-6-14(10)28-17(20)21/h1-9,16-17H,(H,22,24)/b7-4+
InChIKeyIPUWDTBJFAFJIW-QPJJXVBHSA-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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Related Compounds

N-(3-methoxyphenyl)-3-nitrobenzamide
CID 306640
4-fluoro-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 25176087
N-[3-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 309293
(2E)-N-(3-methoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 690307
(E)-N-(3-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 890113
(E)-3-(3-nitrophenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
CID 953739
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide
CID 2323635
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 2323673
N-(4-Methoxy-2-nitrophenyl)cinnamamide
CID 5340232
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 2323614
Acetamide, N-[3-[(3-nitrophenyl)methoxy]phenyl]-
CID 267838
N-(3-methoxyphenyl)-3-(3-nitrophenyl)acrylamide
CID 871278

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[3-(difluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[3-(difluoromethoxy)phenyl]prop-2-enamide (CID 6151899) is (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[3-(difluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[3-(difluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[3-(difluoromethoxy)phenyl]prop-2-enamide is O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)Nc1cccc(OC(F)F)c1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[3-(difluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is IPUWDTBJFAFJIW-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H12F4N2O5/c18-16(19)27-13-3-1-2-11(9-13)22-15(24)7-4-10-8-12(23(25)26)5-6-14(10)28-17(20)21/h1-9,16-17H,(H,22,24)/b7-4+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[3-(difluoromethoxy)phenyl]prop-2-enamide?
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[3-(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-[3-(difluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 6151899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).