N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)-2-cyanoprop-2-enamide

C17H11Br2FN2O2 — CID 3134860

IUPACN-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(Br)cc1C=C(C#N)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H11Br2FN2O2/c1-24-16-5-3-12(18)7-10(16)6-11(9-21)17(23)22-15-4-2-13(19)8-14(15)20/h2-8H,1H3,(H,22,23)
InChIKeyZANIYTHOAPAALN-UHFFFAOYSA-N
MW454.09 g/mol
LogP4.90
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)-2-cyanoprop-2-enamide

N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 3134860) has the molecular formula C17H11Br2FN2O2 and a molecular weight of 454.09 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID3134860
Molecular FormulaC17H11Br2FN2O2
Molecular Weight454.09 g/mol
Exact Mass451.92
IUPAC NameN-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(Br)cc1C=C(C#N)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H11Br2FN2O2/c1-24-16-5-3-12(18)7-10(16)6-11(9-21)17(23)22-15-4-2-13(19)8-14(15)20/h2-8H,1H3,(H,22,23)
InChIKeyZANIYTHOAPAALN-UHFFFAOYSA-N
XLogP4.90
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.09
LogP ≤ 54.90
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

(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 124660759
(E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 17280384
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 3990613
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 18280514
(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 92967950
(E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336401
(E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 6254904
(E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126259125
(Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2372084
(E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 7927635
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 4056064

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)-2-cyanoprop-2-enamide (CID 3134860) is N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)-2-cyanoprop-2-enamide is COc1ccc(Br)cc1C=C(C#N)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is ZANIYTHOAPAALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2FN2O2/c1-24-16-5-3-12(18)7-10(16)6-11(9-21)17(23)22-15-4-2-13(19)8-14(15)20/h2-8H,1H3,(H,22,23).
What are the key properties of N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)-2-cyanoprop-2-enamide?
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 454.09 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 3134860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).