3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide

C17H12Br2N2O2 — CID 3968752

IUPAC3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C17H12Br2N2O2/c1-23-16-7-2-11(9-15(16)19)8-12(10-20)17(22)21-14-5-3-13(18)4-6-14/h2-9H,1H3,(H,21,22)
InChIKeyGODOWCNHDPOBSQ-UHFFFAOYSA-N
MW436.10 g/mol
LogP4.77
Rot. Bonds4

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

3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide (PubChem CID 3968752) has the molecular formula C17H12Br2N2O2 and a molecular weight of 436.10 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
PubChem CID3968752
Molecular FormulaC17H12Br2N2O2
Molecular Weight436.10 g/mol
Exact Mass433.93
IUPAC Name3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2ccc(Br)cc2)cc1Br
InChIInChI=1S/C17H12Br2N2O2/c1-23-16-7-2-11(9-15(16)19)8-12(10-20)17(22)21-14-5-3-13(18)4-6-14/h2-9H,1H3,(H,21,22)
InChIKeyGODOWCNHDPOBSQ-UHFFFAOYSA-N
XLogP4.77
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.10
LogP ≤ 54.77
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

3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5240634
(2S)-2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126017316
3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3561943
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2360150
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1361879
(E)-N-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333694
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 876890
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2594962
N-(4-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 5012981
(Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126392594
methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 3946798

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide (CID 3968752) is 3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide is COc1ccc(C=C(C#N)C(=O)Nc2ccc(Br)cc2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide?
The InChIKey is GODOWCNHDPOBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2N2O2/c1-23-16-7-2-11(9-15(16)19)8-12(10-20)17(22)21-14-5-3-13(18)4-6-14/h2-9H,1H3,(H,21,22).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide?
3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide has a molecular weight of 436.10 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 3968752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).