(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide

C27H23FIN3O4 — CID 126267842

IUPAC(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C27H23FIN3O4/c1-16-4-7-22(10-17(16)2)31-25(33)15-36-26-23(29)12-18(13-24(26)35-3)11-19(14-30)27(34)32-21-8-5-20(28)6-9-21/h4-13H,15H2,1-3H3,(H,31,33)(H,32,34)/b19-11+
InChIKeyCPZJOAVZVIKAKJ-YBFXNURJSA-N
MW599.40 g/mol
LogP5.62
Rot. Bonds8

About (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide

(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 126267842) has the molecular formula C27H23FIN3O4 and a molecular weight of 599.40 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
PubChem CID126267842
Molecular FormulaC27H23FIN3O4
Molecular Weight599.40 g/mol
Exact Mass599.07
IUPAC Name(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C27H23FIN3O4/c1-16-4-7-22(10-17(16)2)31-25(33)15-36-26-23(29)12-18(13-24(26)35-3)11-19(14-30)27(34)32-21-8-5-20(28)6-9-21/h4-13H,15H2,1-3H3,(H,31,33)(H,32,34)/b19-11+
InChIKeyCPZJOAVZVIKAKJ-YBFXNURJSA-N
XLogP5.62
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.40
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126370868
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126225672
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126223579
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]prop-2-enamide
CID 126370412
(Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126273009
(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enamide
CID 126261510
2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 4517064
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126264131
(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)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126231203
(Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 124548394
N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126177833

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide (CID 126267842) is (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is CPZJOAVZVIKAKJ-YBFXNURJSA-N. The full InChI is InChI=1S/C27H23FIN3O4/c1-16-4-7-22(10-17(16)2)31-25(33)15-36-26-23(29)12-18(13-24(26)35-3)11-19(14-30)27(34)32-21-8-5-20(28)6-9-21/h4-13H,15H2,1-3H3,(H,31,33)(H,32,34)/b19-11+.
What are the key properties of (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide?
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 599.40 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 126267842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).