[5-[(1E)-3-(3-chloro-2-methylphenyl)buta-1,3-dienyl]-2-ethylphenyl] cyanate

C20H18ClNO — CID 154647227

IUPAC[5-[(1E)-3-(3-chloro-2-methylphenyl)buta-1,3-dienyl]-2-ethylphenyl] cyanate
SMILESC=C(/C=C/c1ccc(CC)c(OC#N)c1)c1cccc(Cl)c1C
InChIInChI=1S/C20H18ClNO/c1-4-17-11-10-16(12-20(17)23-13-22)9-8-14(2)18-6-5-7-19(21)15(18)3/h5-12H,2,4H2,1,3H3/b9-8+
InChIKeyQLOCOUNUABIGLU-CMDGGOBGSA-N
MW323.82 g/mol
LogP5.80
Rot. Bonds5

About [5-[(1E)-3-(3-chloro-2-methylphenyl)buta-1,3-dienyl]-2-ethylphenyl] cyanate

[5-[(1E)-3-(3-chloro-2-methylphenyl)buta-1,3-dienyl]-2-ethylphenyl] cyanate (PubChem CID 154647227) has the molecular formula C20H18ClNO and a molecular weight of 323.82 g/mol. Its IUPAC name is [5-[(1E)-3-(3-chloro-2-methylphenyl)buta-1,3-dienyl]-2-ethylphenyl] cyanate.

Molecular Properties

Compound Name[5-[(1E)-3-(3-chloro-2-methylphenyl)buta-1,3-dienyl]-2-ethylphenyl] cyanate
PubChem CID154647227
Molecular FormulaC20H18ClNO
Molecular Weight323.82 g/mol
Exact Mass323.11
IUPAC Name[5-[(1E)-3-(3-chloro-2-methylphenyl)buta-1,3-dienyl]-2-ethylphenyl] cyanate
SMILESC=C(/C=C/c1ccc(CC)c(OC#N)c1)c1cccc(Cl)c1C
InChIInChI=1S/C20H18ClNO/c1-4-17-11-10-16(12-20(17)23-13-22)9-8-14(2)18-6-5-7-19(21)15(18)3/h5-12H,2,4H2,1,3H3/b9-8+
InChIKeyQLOCOUNUABIGLU-CMDGGOBGSA-N
XLogP5.80
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.82
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [5-[(1E)-3-(3-chloro-2-methylphenyl)buta-1,3-dienyl]-2-ethylphenyl] cyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-chloro-4-[(1E)-3-(2-methylphenyl)buta-1,3-dienyl]phenyl]-N-hydroxyprop-2-enamide
CID 143209581
[4-[(1E,6E)-7-[4-[2-(3-chloro-2-methylanilino)benzoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-(3-chloro-2-methylanilino)benzoate
CID 122184082
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 26694298
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
3-(3,4-dichlorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 3605032
2-chloro-N'-[(E)-3-(4-ethylphenyl)prop-2-enoyl]benzohydrazide
CID 9037519
3-chloro-N-cyano-2-methylbenzamide
CID 107097637
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 60591969
(E)-N-(2-chlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 732821
(E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione
CID 24789062
(E)-N-(3-chloro-2-methylphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 9414069
(Z)-1-(3-chloro-2-methylphenyl)but-2-en-1-one
CID 146568729

Frequently Asked Questions

What is the IUPAC name of [5-[(1E)-3-(3-chloro-2-methylphenyl)buta-1,3-dienyl]-2-ethylphenyl] cyanate?
The IUPAC name of [5-[(1E)-3-(3-chloro-2-methylphenyl)buta-1,3-dienyl]-2-ethylphenyl] cyanate (CID 154647227) is [5-[(1E)-3-(3-chloro-2-methylphenyl)buta-1,3-dienyl]-2-ethylphenyl] cyanate.
What is the SMILES notation for [5-[(1E)-3-(3-chloro-2-methylphenyl)buta-1,3-dienyl]-2-ethylphenyl] cyanate?
The canonical SMILES for [5-[(1E)-3-(3-chloro-2-methylphenyl)buta-1,3-dienyl]-2-ethylphenyl] cyanate is C=C(/C=C/c1ccc(CC)c(OC#N)c1)c1cccc(Cl)c1C.
What is the InChIKey of [5-[(1E)-3-(3-chloro-2-methylphenyl)buta-1,3-dienyl]-2-ethylphenyl] cyanate?
The InChIKey is QLOCOUNUABIGLU-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H18ClNO/c1-4-17-11-10-16(12-20(17)23-13-22)9-8-14(2)18-6-5-7-19(21)15(18)3/h5-12H,2,4H2,1,3H3/b9-8+.
What are the key properties of [5-[(1E)-3-(3-chloro-2-methylphenyl)buta-1,3-dienyl]-2-ethylphenyl] cyanate?
[5-[(1E)-3-(3-chloro-2-methylphenyl)buta-1,3-dienyl]-2-ethylphenyl] cyanate has a molecular weight of 323.82 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1E)-3-(3-chloro-2-methylphenyl)buta-1,3-dienyl]-2-ethylphenyl] cyanate is sourced from PubChem (CID 154647227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).