(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile

C15H16BrNO3 — CID 47241534

IUPAC(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
SMILESCCOc1cc(/C=C(/C#N)C(=O)C(C)C)cc(Br)c1O
InChIInChI=1S/C15H16BrNO3/c1-4-20-13-7-10(6-12(16)15(13)19)5-11(8-17)14(18)9(2)3/h5-7,9,19H,4H2,1-3H3/b11-5-
InChIKeyOMOPIWJPOTXOHP-WZUFQYTHSA-N
MW338.20 g/mol
LogP3.69
Rot. Bonds5

About (2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile

(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile (PubChem CID 47241534) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is (2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
PubChem CID47241534
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
SMILESCCOc1cc(/C=C(/C#N)C(=O)C(C)C)cc(Br)c1O
InChIInChI=1S/C15H16BrNO3/c1-4-20-13-7-10(6-12(16)15(13)19)5-11(8-17)14(18)9(2)3/h5-7,9,19H,4H2,1-3H3/b11-5-
InChIKeyOMOPIWJPOTXOHP-WZUFQYTHSA-N
XLogP3.69
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.69
H-Bond Donors ≤ 51
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

(2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 52643683
[(2S)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate
CID 28700791
[(2R)-1-methoxypropan-2-yl] (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyanoprop-2-enoate
CID 28700793
(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 78889258
3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
CID 75835771
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 1271405
(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126382219
3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 4510066
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 5042089
2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7480705
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 17370414
3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 78652328

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile?
The IUPAC name of (2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile (CID 47241534) is (2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile.
What is the SMILES notation for (2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile?
The canonical SMILES for (2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile is CCOc1cc(/C=C(/C#N)C(=O)C(C)C)cc(Br)c1O.
What is the InChIKey of (2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile?
The InChIKey is OMOPIWJPOTXOHP-WZUFQYTHSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-4-20-13-7-10(6-12(16)15(13)19)5-11(8-17)14(18)9(2)3/h5-7,9,19H,4H2,1-3H3/b11-5-.
What are the key properties of (2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile?
(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile has a molecular weight of 338.20 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile is sourced from PubChem (CID 47241534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).