(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-N-(3-nitrophenyl)prop-2-enamide

C26H19N5O9 — CID 124526259

IUPAC(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-N-(3-nitrophenyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C26H19N5O9/c1-3-5-17-10-16(11-18(15-27)26(32)28-19-6-4-7-20(13-19)29(33)34)12-24(39-2)25(17)40-23-9-8-21(30(35)36)14-22(23)31(37)38/h3-4,6-14H,1,5H2,2H3,(H,28,32)/b18-11+
InChIKeyUYCRRORWSVHUQO-WOJGMQOQSA-N
MW545.46 g/mol
LogP5.49
Rot. Bonds11

About (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-N-(3-nitrophenyl)prop-2-enamide

(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 124526259) has the molecular formula C26H19N5O9 and a molecular weight of 545.46 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-N-(3-nitrophenyl)prop-2-enamide
PubChem CID124526259
Molecular FormulaC26H19N5O9
Molecular Weight545.46 g/mol
Exact Mass545.12
IUPAC Name(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-N-(3-nitrophenyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C26H19N5O9/c1-3-5-17-10-16(11-18(15-27)26(32)28-19-6-4-7-20(13-19)29(33)34)12-24(39-2)25(17)40-23-9-8-21(30(35)36)14-22(23)31(37)38/h3-4,6-14H,1,5H2,2H3,(H,28,32)/b18-11+
InChIKeyUYCRRORWSVHUQO-WOJGMQOQSA-N
XLogP5.49
TPSA200.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.46
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-2-cyano-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 126077664
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126092221
[4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126069281
(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxy-5-prop-2-enylphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126089983
(E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126092281
(E)-3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126090444
(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126090917
(E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1274762
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]prop-2-enamide
CID 126097667
4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde
CID 126099639
3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 3624457
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126088398

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-N-(3-nitrophenyl)prop-2-enamide (CID 124526259) is (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-N-(3-nitrophenyl)prop-2-enamide is C=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is UYCRRORWSVHUQO-WOJGMQOQSA-N. The full InChI is InChI=1S/C26H19N5O9/c1-3-5-17-10-16(11-18(15-27)26(32)28-19-6-4-7-20(13-19)29(33)34)12-24(39-2)25(17)40-23-9-8-21(30(35)36)14-22(23)31(37)38/h3-4,6-14H,1,5H2,2H3,(H,28,32)/b18-11+.
What are the key properties of (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-N-(3-nitrophenyl)prop-2-enamide?
(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 545.46 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 124526259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).