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

C17H12BrClN2O2 — CID 5240634

IUPAC3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C17H12BrClN2O2/c1-23-16-7-2-11(9-15(16)18)8-12(10-20)17(22)21-14-5-3-13(19)4-6-14/h2-9H,1H3,(H,21,22)
InChIKeyJJPZNXAJLKMRRO-UHFFFAOYSA-N
MW391.65 g/mol
LogP4.66
Rot. Bonds4

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

3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 5240634) has the molecular formula C17H12BrClN2O2 and a molecular weight of 391.65 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID5240634
Molecular FormulaC17H12BrClN2O2
Molecular Weight391.65 g/mol
Exact Mass389.98
IUPAC Name3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C17H12BrClN2O2/c1-23-16-7-2-11(9-15(16)18)8-12(10-20)17(22)21-14-5-3-13(19)4-6-14/h2-9H,1H3,(H,21,22)
InChIKeyJJPZNXAJLKMRRO-UHFFFAOYSA-N
XLogP4.66
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.65
LogP ≤ 54.66
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-bromophenyl)-2-cyanoprop-2-enamide
CID 3968752
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535
(E)-N-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333694
(Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126392594
2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6268400
(E)-3-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126225560
2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
CID 2208598
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
3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 5057045
(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126049426
(Z)-3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1251627

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide (CID 5240634) is 3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide is COc1ccc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is JJPZNXAJLKMRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN2O2/c1-23-16-7-2-11(9-15(16)18)8-12(10-20)17(22)21-14-5-3-13(19)4-6-14/h2-9H,1H3,(H,21,22).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 391.65 g/mol, XLogP of 4.66, 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-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 5240634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).