3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide

C17H11BrCl2N2O3 — CID 4542372

IUPAC3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2c(Cl)cccc2Cl)cc(Br)c1O
InChIInChI=1S/C17H11BrCl2N2O3/c1-25-14-7-9(6-11(18)16(14)23)5-10(8-21)17(24)22-15-12(19)3-2-4-13(15)20/h2-7,23H,1H3,(H,22,24)
InChIKeyKJEGXSUMJRBQFJ-UHFFFAOYSA-N
MW442.10 g/mol
LogP5.02
Rot. Bonds4

About 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide (PubChem CID 4542372) has the molecular formula C17H11BrCl2N2O3 and a molecular weight of 442.10 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
PubChem CID4542372
Molecular FormulaC17H11BrCl2N2O3
Molecular Weight442.10 g/mol
Exact Mass439.93
IUPAC Name3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2c(Cl)cccc2Cl)cc(Br)c1O
InChIInChI=1S/C17H11BrCl2N2O3/c1-25-14-7-9(6-11(18)16(14)23)5-10(8-21)17(24)22-15-12(19)3-2-4-13(15)20/h2-7,23H,1H3,(H,22,24)
InChIKeyKJEGXSUMJRBQFJ-UHFFFAOYSA-N
XLogP5.02
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.10
LogP ≤ 55.02
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

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide
CID 2885439
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 2713839
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1361879
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyanoprop-2-enamide
CID 6310992
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2594962
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 5042089
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 2713841
(E)-2-cyano-N-(2,6-dichlorophenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 124624512
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 7967357
(Z)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 18530614
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94848833
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 1271405

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide?
The IUPAC name of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide (CID 4542372) is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide?
The canonical SMILES for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2c(Cl)cccc2Cl)cc(Br)c1O.
What is the InChIKey of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide?
The InChIKey is KJEGXSUMJRBQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl2N2O3/c1-25-14-7-9(6-11(18)16(14)23)5-10(8-21)17(24)22-15-12(19)3-2-4-13(15)20/h2-7,23H,1H3,(H,22,24).
What are the key properties of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide?
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide has a molecular weight of 442.10 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 4542372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).