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

C23H16N4O6 — CID 126086052

IUPAC(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C23H16N4O6/c1-15-5-2-3-8-20(15)25-23(28)17(14-24)11-16-6-4-7-19(12-16)33-22-10-9-18(26(29)30)13-21(22)27(31)32/h2-13H,1H3,(H,25,28)/b17-11-
InChIKeyLVESSRDVYIFQGG-BOPFTXTBSA-N
MW444.40 g/mol
LogP5.15
Rot. Bonds7

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

(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide (PubChem CID 126086052) has the molecular formula C23H16N4O6 and a molecular weight of 444.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide
PubChem CID126086052
Molecular FormulaC23H16N4O6
Molecular Weight444.40 g/mol
Exact Mass444.11
IUPAC Name(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C23H16N4O6/c1-15-5-2-3-8-20(15)25-23(28)17(14-24)11-16-6-4-7-19(12-16)33-22-10-9-18(26(29)30)13-21(22)27(31)32/h2-13H,1H3,(H,25,28)/b17-11-
InChIKeyLVESSRDVYIFQGG-BOPFTXTBSA-N
XLogP5.15
TPSA148.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.40
LogP ≤ 55.15
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-N-(2-methylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 98313875
(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide
CID 126090760
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 126096043
(E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126087190
4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 7333267
2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 4013378
(Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
CID 20834830
(E)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126097548
dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate
CID 126090868
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]prop-2-enamide
CID 126089896
(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 1266232
(E)-2-cyano-3-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126095033

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide (CID 126086052) is (Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide is Cc1ccccc1NC(=O)/C(C#N)=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of (Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is LVESSRDVYIFQGG-BOPFTXTBSA-N. The full InChI is InChI=1S/C23H16N4O6/c1-15-5-2-3-8-20(15)25-23(28)17(14-24)11-16-6-4-7-19(12-16)33-22-10-9-18(26(29)30)13-21(22)27(31)32/h2-13H,1H3,(H,25,28)/b17-11-.
What are the key properties of (Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 444.40 g/mol, XLogP of 5.15, 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-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126086052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).