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

C16H18BrNO3 — CID 52643683

IUPAC(2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
SMILESCCOc1cc(/C=C(/C#N)C(=O)C(C)C)cc(Br)c1OC
InChIInChI=1S/C16H18BrNO3/c1-5-21-14-8-11(7-13(17)16(14)20-4)6-12(9-18)15(19)10(2)3/h6-8,10H,5H2,1-4H3/b12-6-
InChIKeyFXJGSCGRIJWQTH-SDQBBNPISA-N
MW352.23 g/mol
LogP3.99
Rot. Bonds6

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

(2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile (PubChem CID 52643683) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is (2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
PubChem CID52643683
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name(2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
SMILESCCOc1cc(/C=C(/C#N)C(=O)C(C)C)cc(Br)c1OC
InChIInChI=1S/C16H18BrNO3/c1-5-21-14-8-11(7-13(17)16(14)20-4)6-12(9-18)15(19)10(2)3/h6-8,10H,5H2,1-4H3/b12-6-
InChIKeyFXJGSCGRIJWQTH-SDQBBNPISA-N
XLogP3.99
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.99
H-Bond Donors ≤ 50
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-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241534
3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 4510066
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 17265811
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 17370414
2-methoxyethyl (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
CID 2634148
(2E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 78889258
3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 78652328
[(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
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 1271896
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 11947668
methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate
CID 2688356

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile?
The IUPAC name of (2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile (CID 52643683) is (2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile.
What is the SMILES notation for (2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile?
The canonical SMILES for (2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile is CCOc1cc(/C=C(/C#N)C(=O)C(C)C)cc(Br)c1OC.
What is the InChIKey of (2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile?
The InChIKey is FXJGSCGRIJWQTH-SDQBBNPISA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-5-21-14-8-11(7-13(17)16(14)20-4)6-12(9-18)15(19)10(2)3/h6-8,10H,5H2,1-4H3/b12-6-.
What are the key properties of (2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile?
(2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile has a molecular weight of 352.23 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile is sourced from PubChem (CID 52643683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).