(E)-3-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide

C26H20BrClFN3O4 — CID 126370365

IUPAC(E)-3-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc(Br)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H20BrClFN3O4/c1-2-35-23-13-16(11-17(14-30)26(34)32-22-6-4-3-5-21(22)28)12-20(27)25(23)36-15-24(33)31-19-9-7-18(29)8-10-19/h3-13H,2,15H2,1H3,(H,31,33)(H,32,34)/b17-11+
InChIKeyVMVYEMPCUOMLFS-GZTJUZNOSA-N
MW572.82 g/mol
LogP6.20
Rot. Bonds9

About (E)-3-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide

(E)-3-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 126370365) has the molecular formula C26H20BrClFN3O4 and a molecular weight of 572.82 g/mol. Its IUPAC name is (E)-3-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID126370365
Molecular FormulaC26H20BrClFN3O4
Molecular Weight572.82 g/mol
Exact Mass571.03
IUPAC Name(E)-3-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc(Br)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H20BrClFN3O4/c1-2-35-23-13-16(11-17(14-30)26(34)32-22-6-4-3-5-21(22)28)12-20(27)25(23)36-15-24(33)31-19-9-7-18(29)8-10-19/h3-13H,2,15H2,1H3,(H,31,33)(H,32,34)/b17-11+
InChIKeyVMVYEMPCUOMLFS-GZTJUZNOSA-N
XLogP6.20
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.82
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126229838
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126262465
(Z)-3-[3-bromo-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126394021
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126373872
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126382370
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126055793
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126060246
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-iodophenyl]prop-2-enamide
CID 126370412
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126051303
(Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126256108
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 1348483
3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 4196559

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (CID 126370365) is (E)-3-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc(Br)c1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of (E)-3-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is VMVYEMPCUOMLFS-GZTJUZNOSA-N. The full InChI is InChI=1S/C26H20BrClFN3O4/c1-2-35-23-13-16(11-17(14-30)26(34)32-22-6-4-3-5-21(22)28)12-20(27)25(23)36-15-24(33)31-19-9-7-18(29)8-10-19/h3-13H,2,15H2,1H3,(H,31,33)(H,32,34)/b17-11+.
What are the key properties of (E)-3-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
(E)-3-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 572.82 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 126370365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).