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

C25H19BrFN3O3 — CID 126390390

IUPAC(E)-N-benzyl-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(OCC(=O)Nc2ccccc2F)c(Br)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C25H19BrFN3O3/c26-20-13-18(12-19(14-28)25(32)29-15-17-6-2-1-3-7-17)10-11-23(20)33-16-24(31)30-22-9-5-4-8-21(22)27/h1-13H,15-16H2,(H,29,32)(H,30,31)/b19-12+
InChIKeyJWMAWEKSBLIUOI-XDHOZWIPSA-N
MW508.35 g/mol
LogP4.83
Rot. Bonds8

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

(E)-N-benzyl-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide (PubChem CID 126390390) has the molecular formula C25H19BrFN3O3 and a molecular weight of 508.35 g/mol. Its IUPAC name is (E)-N-benzyl-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
PubChem CID126390390
Molecular FormulaC25H19BrFN3O3
Molecular Weight508.35 g/mol
Exact Mass507.06
IUPAC Name(E)-N-benzyl-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(OCC(=O)Nc2ccccc2F)c(Br)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C25H19BrFN3O3/c26-20-13-18(12-19(14-28)25(32)29-15-17-6-2-1-3-7-17)10-11-23(20)33-16-24(31)30-22-9-5-4-8-21(22)27/h1-13H,15-16H2,(H,29,32)(H,30,31)/b19-12+
InChIKeyJWMAWEKSBLIUOI-XDHOZWIPSA-N
XLogP4.83
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.35
LogP ≤ 54.83
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

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-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126271664
(E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126278864
(E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126383035
(Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126384495
(E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126387887
(E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide
CID 7515560
(E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126273804
2-cyano-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-phenylprop-2-enamide
CID 3929011
(E)-N-benzyl-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 6512183
(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
2-[2-bromo-4-(hydroxyiminomethyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 4025119

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide (CID 126390390) is (E)-N-benzyl-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(OCC(=O)Nc2ccccc2F)c(Br)c1)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?
The InChIKey is JWMAWEKSBLIUOI-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H19BrFN3O3/c26-20-13-18(12-19(14-28)25(32)29-15-17-6-2-1-3-7-17)10-11-23(20)33-16-24(31)30-22-9-5-4-8-21(22)27/h1-13H,15-16H2,(H,29,32)(H,30,31)/b19-12+.
What are the key properties of (E)-N-benzyl-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?
(E)-N-benzyl-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide has a molecular weight of 508.35 g/mol, XLogP of 4.83, 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-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 126390390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).