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

C24H18N4O7 — CID 93012127

IUPAC(Z)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-phenylprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C24H18N4O7/c1-2-34-23-13-16(12-17(15-25)24(29)26-18-6-4-3-5-7-18)8-10-22(23)35-21-11-9-19(27(30)31)14-20(21)28(32)33/h3-14H,2H2,1H3,(H,26,29)/b17-12-
InChIKeyPDKIRUJCOGNGMW-ATVHPVEESA-N
MW474.43 g/mol
LogP5.24
Rot. Bonds9

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

(Z)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-phenylprop-2-enamide (PubChem CID 93012127) has the molecular formula C24H18N4O7 and a molecular weight of 474.43 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-phenylprop-2-enamide
PubChem CID93012127
Molecular FormulaC24H18N4O7
Molecular Weight474.43 g/mol
Exact Mass474.12
IUPAC Name(Z)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-phenylprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C24H18N4O7/c1-2-34-23-13-16(12-17(15-25)24(29)26-18-6-4-3-5-7-18)8-10-22(23)35-21-11-9-19(27(30)31)14-20(21)28(32)33/h3-14H,2H2,1H3,(H,26,29)/b17-12-
InChIKeyPDKIRUJCOGNGMW-ATVHPVEESA-N
XLogP5.24
TPSA157.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(E)-N-(2-chlorophenyl)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]prop-2-enamide
CID 126089896
(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 21234569
(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide
CID 126090760
3-(4-butoxy-3-ethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 4009961
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126085776
3-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 4095705
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126088398
3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 5209209
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 75409044
(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)phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126094656

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-phenylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-phenylprop-2-enamide (CID 93012127) is (Z)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-phenylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-phenylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-phenylprop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (Z)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-phenylprop-2-enamide?
The InChIKey is PDKIRUJCOGNGMW-ATVHPVEESA-N. The full InChI is InChI=1S/C24H18N4O7/c1-2-34-23-13-16(12-17(15-25)24(29)26-18-6-4-3-5-7-18)8-10-22(23)35-21-11-9-19(27(30)31)14-20(21)28(32)33/h3-14H,2H2,1H3,(H,26,29)/b17-12-.
What are the key properties of (Z)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-phenylprop-2-enamide?
(Z)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-phenylprop-2-enamide has a molecular weight of 474.43 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-phenylprop-2-enamide is sourced from PubChem (CID 93012127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).