(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide

C25H20N4O8 — CID 21234569

IUPAC(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)cc1
InChIInChI=1S/C25H20N4O8/c1-3-36-20-8-5-18(6-9-20)27-25(30)17(15-26)12-16-4-10-23(24(13-16)35-2)37-22-11-7-19(28(31)32)14-21(22)29(33)34/h4-14H,3H2,1-2H3,(H,27,30)/b17-12+
InChIKeyWOQYKEHJSNYFOL-SFQUDFHCSA-N
MW504.46 g/mol
LogP5.25
Rot. Bonds10

About (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide

(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 21234569) has the molecular formula C25H20N4O8 and a molecular weight of 504.46 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide
PubChem CID21234569
Molecular FormulaC25H20N4O8
Molecular Weight504.46 g/mol
Exact Mass504.13
IUPAC Name(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)cc1
InChIInChI=1S/C25H20N4O8/c1-3-36-20-8-5-18(6-9-20)27-25(30)17(15-26)12-16-4-10-23(24(13-16)35-2)37-22-11-7-19(28(31)32)14-21(22)29(33)34/h4-14H,3H2,1-2H3,(H,27,30)/b17-12+
InChIKeyWOQYKEHJSNYFOL-SFQUDFHCSA-N
XLogP5.25
TPSA166.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-phenylprop-2-enamide
CID 93012127
(E)-2-cyano-3-[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126087612
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126085776
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 45041756
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 98535628
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 40654992
(E)-2-cyano-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126098564
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26475961
(Z)-2-cyano-N-cyclopentyl-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]prop-2-enamide
CID 126196676
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]prop-2-enamide
CID 126089896
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126094656
(2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126016002

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide (CID 21234569) is (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is WOQYKEHJSNYFOL-SFQUDFHCSA-N. The full InChI is InChI=1S/C25H20N4O8/c1-3-36-20-8-5-18(6-9-20)27-25(30)17(15-26)12-16-4-10-23(24(13-16)35-2)37-22-11-7-19(28(31)32)14-21(22)29(33)34/h4-14H,3H2,1-2H3,(H,27,30)/b17-12+.
What are the key properties of (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide?
(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 504.46 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 21234569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).