(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-(3-nitrophenyl)prop-2-enamide

C28H25IN4O6 — CID 126266214

IUPAC(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-(3-nitrophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(I)c1OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C28H25IN4O6/c1-4-38-25-13-19(11-20(15-30)28(35)31-21-6-5-7-22(14-21)33(36)37)12-23(29)27(25)39-16-26(34)32-24-9-8-17(2)10-18(24)3/h5-14H,4,16H2,1-3H3,(H,31,35)(H,32,34)/b20-11-
InChIKeyJTZDQOIZDMQVKK-JAIQZWGSSA-N
MW640.43 g/mol
LogP5.78
Rot. Bonds10

About (Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-(3-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 126266214) has the molecular formula C28H25IN4O6 and a molecular weight of 640.43 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-(3-nitrophenyl)prop-2-enamide
PubChem CID126266214
Molecular FormulaC28H25IN4O6
Molecular Weight640.43 g/mol
Exact Mass640.08
IUPAC Name(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-(3-nitrophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(I)c1OCC(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C28H25IN4O6/c1-4-38-25-13-19(11-20(15-30)28(35)31-21-6-5-7-22(14-21)33(36)37)12-23(29)27(25)39-16-26(34)32-24-9-8-17(2)10-18(24)3/h5-14H,4,16H2,1-3H3,(H,31,35)(H,32,34)/b20-11-
InChIKeyJTZDQOIZDMQVKK-JAIQZWGSSA-N
XLogP5.78
TPSA143.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.43
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126055938
(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126274124
(E)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1274756
methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enoyl]amino]benzoate
CID 126261293
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126257759
(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126261637
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126053155
(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126255685
(E)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126258245
(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide
CID 126259664
(E)-N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126050039
(Z)-2-cyano-3-(3,4-diethoxy-5-iodophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 75409075

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-(3-nitrophenyl)prop-2-enamide (CID 126266214) is (Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-(3-nitrophenyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc(I)c1OCC(=O)Nc1ccc(C)cc1C.
What is the InChIKey of (Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is JTZDQOIZDMQVKK-JAIQZWGSSA-N. The full InChI is InChI=1S/C28H25IN4O6/c1-4-38-25-13-19(11-20(15-30)28(35)31-21-6-5-7-22(14-21)33(36)37)12-23(29)27(25)39-16-26(34)32-24-9-8-17(2)10-18(24)3/h5-14H,4,16H2,1-3H3,(H,31,35)(H,32,34)/b20-11-.
What are the key properties of (Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-(3-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 640.43 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 126266214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).