(E)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide

C19H16IN3O5 — CID 1274756

IUPAC(E)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(I)c1OC
InChIInChI=1S/C19H16IN3O5/c1-3-28-17-9-12(8-16(20)18(17)27-2)7-13(11-21)19(24)22-14-5-4-6-15(10-14)23(25)26/h4-10H,3H2,1-2H3,(H,22,24)/b13-7+
InChIKeyTUGJIVGLZKSNPY-NTUHNPAUSA-N
MW493.26 g/mol
LogP4.15
Rot. Bonds7

About (E)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide

(E)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 1274756) has the molecular formula C19H16IN3O5 and a molecular weight of 493.26 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
PubChem CID1274756
Molecular FormulaC19H16IN3O5
Molecular Weight493.26 g/mol
Exact Mass493.01
IUPAC Name(E)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(I)c1OC
InChIInChI=1S/C19H16IN3O5/c1-3-28-17-9-12(8-16(20)18(17)27-2)7-13(11-21)19(24)22-14-5-4-6-15(10-14)23(25)26/h4-10H,3H2,1-2H3,(H,22,24)/b13-7+
InChIKeyTUGJIVGLZKSNPY-NTUHNPAUSA-N
XLogP4.15
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.26
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1274762
(Z)-2-cyano-3-(3,4-diethoxy-5-iodophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 75409075
(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126266214
(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 75409092
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 124602627
(Z)-N-carbamoyl-2-cyano-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 126227617
3-(4-butoxy-3-ethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 4009961
(E)-2-cyano-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 126077664
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126257759
(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126085652
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 98079576
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide (CID 1274756) is (E)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(I)c1OC.
What is the InChIKey of (E)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is TUGJIVGLZKSNPY-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H16IN3O5/c1-3-28-17-9-12(8-16(20)18(17)27-2)7-13(11-21)19(24)22-14-5-4-6-15(10-14)23(25)26/h4-10H,3H2,1-2H3,(H,22,24)/b13-7+.
What are the key properties of (E)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
(E)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 493.26 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 1274756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).