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

C19H16IN3O5 — CID 75409092

IUPAC(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2[N+](=O)[O-])cc(I)c1OC
InChIInChI=1S/C19H16IN3O5/c1-3-28-17-10-12(9-14(20)18(17)27-2)8-13(11-21)19(24)22-15-6-4-5-7-16(15)23(25)26/h4-10H,3H2,1-2H3,(H,22,24)/b13-8-
InChIKeyLIWUKAXEOUWQAU-JYRVWZFOSA-N
MW493.26 g/mol
LogP4.15
Rot. Bonds7

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

(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 75409092) has the molecular formula C19H16IN3O5 and a molecular weight of 493.26 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
PubChem CID75409092
Molecular FormulaC19H16IN3O5
Molecular Weight493.26 g/mol
Exact Mass493.01
IUPAC Name(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2[N+](=O)[O-])cc(I)c1OC
InChIInChI=1S/C19H16IN3O5/c1-3-28-17-10-12(9-14(20)18(17)27-2)8-13(11-21)19(24)22-15-6-4-5-7-16(15)23(25)26/h4-10H,3H2,1-2H3,(H,22,24)/b13-8-
InChIKeyLIWUKAXEOUWQAU-JYRVWZFOSA-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

2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 3692436
(E)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1274756
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 75409174
(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409094
(Z)-2-cyano-3-(3,4-diethoxy-5-iodophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 75409075
(Z)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409122
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 6283081
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 124602627
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6007822
[4-[(E)-2-cyano-3-(2-fluoro-5-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] acetate
CID 1128251
methyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate
CID 5293270
(E)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126085652

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide (CID 75409092) is (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2[N+](=O)[O-])cc(I)c1OC.
What is the InChIKey of (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is LIWUKAXEOUWQAU-JYRVWZFOSA-N. The full InChI is InChI=1S/C19H16IN3O5/c1-3-28-17-10-12(9-14(20)18(17)27-2)8-13(11-21)19(24)22-15-6-4-5-7-16(15)23(25)26/h4-10H,3H2,1-2H3,(H,22,24)/b13-8-.
What are the key properties of (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-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 (Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 75409092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).