3-chloro-5-[(2E)-4-chloro-2-(1-methoxyethenyl)penta-2,4-dienoyl]benzonitrile

C15H11Cl2NO2 — CID 143563820

IUPAC3-chloro-5-[(2E)-4-chloro-2-(1-methoxyethenyl)penta-2,4-dienoyl]benzonitrile
SMILESC=C(Cl)/C=C(\C(=C)OC)C(=O)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C15H11Cl2NO2/c1-9(16)4-14(10(2)20-3)15(19)12-5-11(8-18)6-13(17)7-12/h4-7H,1-2H2,3H3/b14-4+
InChIKeyUSTJLYJTKPLHTF-LNKIKWGQSA-N
MW308.16 g/mol
LogP4.23
Rot. Bonds5

About 3-chloro-5-[(2E)-4-chloro-2-(1-methoxyethenyl)penta-2,4-dienoyl]benzonitrile

3-chloro-5-[(2E)-4-chloro-2-(1-methoxyethenyl)penta-2,4-dienoyl]benzonitrile (PubChem CID 143563820) has the molecular formula C15H11Cl2NO2 and a molecular weight of 308.16 g/mol. Its IUPAC name is 3-chloro-5-[(2E)-4-chloro-2-(1-methoxyethenyl)penta-2,4-dienoyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[(2E)-4-chloro-2-(1-methoxyethenyl)penta-2,4-dienoyl]benzonitrile
PubChem CID143563820
Molecular FormulaC15H11Cl2NO2
Molecular Weight308.16 g/mol
Exact Mass307.02
IUPAC Name3-chloro-5-[(2E)-4-chloro-2-(1-methoxyethenyl)penta-2,4-dienoyl]benzonitrile
SMILESC=C(Cl)/C=C(\C(=C)OC)C(=O)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C15H11Cl2NO2/c1-9(16)4-14(10(2)20-3)15(19)12-5-11(8-18)6-13(17)7-12/h4-7H,1-2H2,3H3/b14-4+
InChIKeyUSTJLYJTKPLHTF-LNKIKWGQSA-N
XLogP4.23
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one
CID 18981011
3-chloro-5-methoxybenzonitrile;3-chloro-5-(trifluoromethoxy)benzenecarbothioamide
CID 157376423
3,5-dichloro-N-(4-cyano-2-methoxyphenyl)benzamide
CID 104849139
3,5-dichloro-N-(4-cyanophenyl)-N-methylbenzamide
CID 62981026
methyl 3-(2-chloropropanoyl)-5-cyanobenzoate
CID 134648765
3-chloro-5-(4-methoxyphenyl)benzonitrile
CID 172993824
N-[5-[2-(3-chloro-5-cyanophenoxy)ethyl]-1H-indol-3-yl]acetamide
CID 167467711
N-[(1E)-1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-chloro-5-cyanobenzamide
CID 155656933
3-chloro-5-propan-2-yloxybenzonitrile
CID 58503685
3-chloro-5-[1,1,1-trifluoro-2-(methylideneamino)-4-oxopent-2-en-3-yl]oxybenzonitrile
CID 123407024
3-(3-cyano-5-methoxyphenoxy)-N,N-dimethylpropanamide
CID 103567047
3-cyano-N-methoxy-5-methylbenzamide
CID 141176144

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(2E)-4-chloro-2-(1-methoxyethenyl)penta-2,4-dienoyl]benzonitrile?
The IUPAC name of 3-chloro-5-[(2E)-4-chloro-2-(1-methoxyethenyl)penta-2,4-dienoyl]benzonitrile (CID 143563820) is 3-chloro-5-[(2E)-4-chloro-2-(1-methoxyethenyl)penta-2,4-dienoyl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[(2E)-4-chloro-2-(1-methoxyethenyl)penta-2,4-dienoyl]benzonitrile?
The canonical SMILES for 3-chloro-5-[(2E)-4-chloro-2-(1-methoxyethenyl)penta-2,4-dienoyl]benzonitrile is C=C(Cl)/C=C(\C(=C)OC)C(=O)c1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[(2E)-4-chloro-2-(1-methoxyethenyl)penta-2,4-dienoyl]benzonitrile?
The InChIKey is USTJLYJTKPLHTF-LNKIKWGQSA-N. The full InChI is InChI=1S/C15H11Cl2NO2/c1-9(16)4-14(10(2)20-3)15(19)12-5-11(8-18)6-13(17)7-12/h4-7H,1-2H2,3H3/b14-4+.
What are the key properties of 3-chloro-5-[(2E)-4-chloro-2-(1-methoxyethenyl)penta-2,4-dienoyl]benzonitrile?
3-chloro-5-[(2E)-4-chloro-2-(1-methoxyethenyl)penta-2,4-dienoyl]benzonitrile has a molecular weight of 308.16 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(2E)-4-chloro-2-(1-methoxyethenyl)penta-2,4-dienoyl]benzonitrile is sourced from PubChem (CID 143563820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).