(E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide

C25H19BrClN3O3 — CID 126273804

IUPAC(E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cc(Br)ccc1OCC(=O)Nc1ccccc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C25H19BrClN3O3/c26-20-10-11-23(33-16-24(31)30-22-9-5-4-8-21(22)27)18(13-20)12-19(14-28)25(32)29-15-17-6-2-1-3-7-17/h1-13H,15-16H2,(H,29,32)(H,30,31)/b19-12+
InChIKeyVHSLCZIGXRVCAD-XDHOZWIPSA-N
MW524.80 g/mol
LogP5.34
Rot. Bonds8

About (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide

(E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide (PubChem CID 126273804) has the molecular formula C25H19BrClN3O3 and a molecular weight of 524.80 g/mol. Its IUPAC name is (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
PubChem CID126273804
Molecular FormulaC25H19BrClN3O3
Molecular Weight524.80 g/mol
Exact Mass523.03
IUPAC Name(E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cc(Br)ccc1OCC(=O)Nc1ccccc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C25H19BrClN3O3/c26-20-10-11-23(33-16-24(31)30-22-9-5-4-8-21(22)27)18(13-20)12-19(14-28)25(32)29-15-17-6-2-1-3-7-17/h1-13H,15-16H2,(H,29,32)(H,30,31)/b19-12+
InChIKeyVHSLCZIGXRVCAD-XDHOZWIPSA-N
XLogP5.34
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.80
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-N-benzyl-3-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126271664
(E)-N-benzyl-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126376176
(E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126056810
(Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126274672
N-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 3501296
(E)-N-benzyl-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126390390
(E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide
CID 126061312
N'-[(Z)-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 126177218
[2-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate
CID 126069407
(E)-N-benzyl-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126268791
(E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126278864
(E)-3-[5-chloro-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126269666

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide (CID 126273804) is (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide is N#C/C(=C\c1cc(Br)ccc1OCC(=O)Nc1ccccc1Cl)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?
The InChIKey is VHSLCZIGXRVCAD-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H19BrClN3O3/c26-20-10-11-23(33-16-24(31)30-22-9-5-4-8-21(22)27)18(13-20)12-19(14-28)25(32)29-15-17-6-2-1-3-7-17/h1-13H,15-16H2,(H,29,32)(H,30,31)/b19-12+.
What are the key properties of (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?
(E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide has a molecular weight of 524.80 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 126273804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).