(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide

C23H16BrClN2O2 — CID 94851458

IUPAC(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
SMILESN#C/C(=C\c1cc(Br)ccc1OCc1ccccc1Cl)C(=O)Nc1ccccc1
InChIInChI=1S/C23H16BrClN2O2/c24-19-10-11-22(29-15-16-6-4-5-9-21(16)25)17(13-19)12-18(14-26)23(28)27-20-7-2-1-3-8-20/h1-13H,15H2,(H,27,28)/b18-12+
InChIKeyASNVXJIKVYPUIH-LDADJPATSA-N
MW467.75 g/mol
LogP6.23
Rot. Bonds6

About (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide

(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 94851458) has the molecular formula C23H16BrClN2O2 and a molecular weight of 467.75 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
PubChem CID94851458
Molecular FormulaC23H16BrClN2O2
Molecular Weight467.75 g/mol
Exact Mass466.01
IUPAC Name(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
SMILESN#C/C(=C\c1cc(Br)ccc1OCc1ccccc1Cl)C(=O)Nc1ccccc1
InChIInChI=1S/C23H16BrClN2O2/c24-19-10-11-22(29-15-16-6-4-5-9-21(16)25)17(13-19)12-18(14-26)23(28)27-20-7-2-1-3-8-20/h1-13H,15H2,(H,27,28)/b18-12+
InChIKeyASNVXJIKVYPUIH-LDADJPATSA-N
XLogP6.23
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.75
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 17255348
(E)-3-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 17269493
3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 2354611
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124540871
(Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534776
3-[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 5034130
(Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 124541706
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate
CID 126078576
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124540867
(E)-2-cyano-3-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126054463
2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3951064
(Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124602637

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?
The IUPAC name of (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide (CID 94851458) is (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?
The canonical SMILES for (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide is N#C/C(=C\c1cc(Br)ccc1OCc1ccccc1Cl)C(=O)Nc1ccccc1.
What is the InChIKey of (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?
The InChIKey is ASNVXJIKVYPUIH-LDADJPATSA-N. The full InChI is InChI=1S/C23H16BrClN2O2/c24-19-10-11-22(29-15-16-6-4-5-9-21(16)25)17(13-19)12-18(14-26)23(28)27-20-7-2-1-3-8-20/h1-13H,15H2,(H,27,28)/b18-12+.
What are the key properties of (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide has a molecular weight of 467.75 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 94851458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).