(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide

C20H17BrFN3O4 — CID 1348483

IUPAC(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)cc(Br)c1OCC(N)=O
InChIInChI=1S/C20H17BrFN3O4/c1-2-28-17-9-12(8-14(21)19(17)29-11-18(24)26)7-13(10-23)20(27)25-16-6-4-3-5-15(16)22/h3-9H,2,11H2,1H3,(H2,24,26)(H,25,27)/b13-7+
InChIKeyPKQUXNGXXZJCQE-NTUHNPAUSA-N
MW462.28 g/mol
LogP3.40
Rot. Bonds8

About (E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide

(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide (PubChem CID 1348483) has the molecular formula C20H17BrFN3O4 and a molecular weight of 462.28 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
PubChem CID1348483
Molecular FormulaC20H17BrFN3O4
Molecular Weight462.28 g/mol
Exact Mass461.04
IUPAC Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)cc(Br)c1OCC(N)=O
InChIInChI=1S/C20H17BrFN3O4/c1-2-28-17-9-12(8-14(21)19(17)29-11-18(24)26)7-13(10-23)20(27)25-16-6-4-3-5-15(16)22/h3-9H,2,11H2,1H3,(H2,24,26)(H,25,27)/b13-7+
InChIKeyPKQUXNGXXZJCQE-NTUHNPAUSA-N
XLogP3.40
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.28
LogP ≤ 53.40
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-(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
(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 18531068
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 39974044
(Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126382809
(E)-3-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126370365
3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 4196559
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126262465
(E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126229838
(Z)-3-[3-bromo-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126394021
(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 1274448
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126272565

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide (CID 1348483) is (E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)cc(Br)c1OCC(N)=O.
What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
The InChIKey is PKQUXNGXXZJCQE-NTUHNPAUSA-N. The full InChI is InChI=1S/C20H17BrFN3O4/c1-2-28-17-9-12(8-14(21)19(17)29-11-18(24)26)7-13(10-23)20(27)25-16-6-4-3-5-15(16)22/h3-9H,2,11H2,1H3,(H2,24,26)(H,25,27)/b13-7+.
What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide has a molecular weight of 462.28 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 1348483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).