(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide

C22H14N4O6 — CID 126090760

IUPAC(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide
SMILESN#C/C(=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)C(=O)Nc1ccccc1
InChIInChI=1S/C22H14N4O6/c23-14-16(22(27)24-17-6-2-1-3-7-17)11-15-5-4-8-19(12-15)32-21-10-9-18(25(28)29)13-20(21)26(30)31/h1-13H,(H,24,27)/b16-11-
InChIKeyBMWGITQFVBDAHK-WJDWOHSUSA-N
MW430.38 g/mol
LogP4.84
Rot. Bonds7

About (Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide

(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide (PubChem CID 126090760) has the molecular formula C22H14N4O6 and a molecular weight of 430.38 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide
PubChem CID126090760
Molecular FormulaC22H14N4O6
Molecular Weight430.38 g/mol
Exact Mass430.09
IUPAC Name(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide
SMILESN#C/C(=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)C(=O)Nc1ccccc1
InChIInChI=1S/C22H14N4O6/c23-14-16(22(27)24-17-6-2-1-3-7-17)11-15-5-4-8-19(12-15)32-21-10-9-18(25(28)29)13-20(21)26(30)31/h1-13H,(H,24,27)/b16-11-
InChIKeyBMWGITQFVBDAHK-WJDWOHSUSA-N
XLogP4.84
TPSA148.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126086052
(Z)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-phenylprop-2-enamide
CID 93012127
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126088398
(Z)-N-(3-chlorophenyl)-2-cyano-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 126089242
(E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126092281
3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 5209209
methyl 4-[[(Z)-2-cyano-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126098958
(Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
CID 20834830
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126094656
(Z)-2-cyano-N-(2-methylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 98313875
dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate
CID 126090868
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126092221

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide (CID 126090760) is (Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide is N#C/C(=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)C(=O)Nc1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide?
The InChIKey is BMWGITQFVBDAHK-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H14N4O6/c23-14-16(22(27)24-17-6-2-1-3-7-17)11-15-5-4-8-19(12-15)32-21-10-9-18(25(28)29)13-20(21)26(30)31/h1-13H,(H,24,27)/b16-11-.
What are the key properties of (Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide?
(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide has a molecular weight of 430.38 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide is sourced from PubChem (CID 126090760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).