[4-[(E)-2-(3-chloro-4,5-dimethylphenyl)ethenyl]phenyl] cyanate

C17H14ClNO — CID 138653057

IUPAC[4-[(E)-2-(3-chloro-4,5-dimethylphenyl)ethenyl]phenyl] cyanate
SMILESCc1cc(/C=C/c2ccc(OC#N)cc2)cc(Cl)c1C
InChIInChI=1S/C17H14ClNO/c1-12-9-15(10-17(18)13(12)2)4-3-14-5-7-16(8-6-14)20-11-19/h3-10H,1-2H3/b4-3+
InChIKeyBTOQELLWZQCYBA-ONEGZZNKSA-N
MW283.76 g/mol
LogP4.99
Rot. Bonds3

About [4-[(E)-2-(3-chloro-4,5-dimethylphenyl)ethenyl]phenyl] cyanate

[4-[(E)-2-(3-chloro-4,5-dimethylphenyl)ethenyl]phenyl] cyanate (PubChem CID 138653057) has the molecular formula C17H14ClNO and a molecular weight of 283.76 g/mol. Its IUPAC name is [4-[(E)-2-(3-chloro-4,5-dimethylphenyl)ethenyl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[(E)-2-(3-chloro-4,5-dimethylphenyl)ethenyl]phenyl] cyanate
PubChem CID138653057
Molecular FormulaC17H14ClNO
Molecular Weight283.76 g/mol
Exact Mass283.08
IUPAC Name[4-[(E)-2-(3-chloro-4,5-dimethylphenyl)ethenyl]phenyl] cyanate
SMILESCc1cc(/C=C/c2ccc(OC#N)cc2)cc(Cl)c1C
InChIInChI=1S/C17H14ClNO/c1-12-9-15(10-17(18)13(12)2)4-3-14-5-7-16(8-6-14)20-11-19/h3-10H,1-2H3/b4-3+
InChIKeyBTOQELLWZQCYBA-ONEGZZNKSA-N
XLogP4.99
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[(E)-2-(3-chloro-4,5-dimethylphenyl)ethenyl]phenyl] 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

[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate
CID 142891554
[3-[(E)-2-(4-cyanatophenyl)ethenyl]phenyl] cyanate
CID 155004801
1,2,3-trimethyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 141387094
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde;[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate
CID 142891553
1,2-dichloro-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 122615244
4-(4-chloro-3-methylphenyl)but-3-enenitrile
CID 170799183
4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2,6-dimethylphenol
CID 71463708
(3-chloro-4-fluorophenyl) cyanate;ethane
CID 142304559
4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile
CID 170799572
4-[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 10895981
(E)-3-(4-amino-3-chloro-5-methylphenyl)prop-2-enenitrile
CID 90134216
4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,2-dimethylbenzene
CID 10999067

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3-chloro-4,5-dimethylphenyl)ethenyl]phenyl] cyanate?
The IUPAC name of [4-[(E)-2-(3-chloro-4,5-dimethylphenyl)ethenyl]phenyl] cyanate (CID 138653057) is [4-[(E)-2-(3-chloro-4,5-dimethylphenyl)ethenyl]phenyl] cyanate.
What is the SMILES notation for [4-[(E)-2-(3-chloro-4,5-dimethylphenyl)ethenyl]phenyl] cyanate?
The canonical SMILES for [4-[(E)-2-(3-chloro-4,5-dimethylphenyl)ethenyl]phenyl] cyanate is Cc1cc(/C=C/c2ccc(OC#N)cc2)cc(Cl)c1C.
What is the InChIKey of [4-[(E)-2-(3-chloro-4,5-dimethylphenyl)ethenyl]phenyl] cyanate?
The InChIKey is BTOQELLWZQCYBA-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H14ClNO/c1-12-9-15(10-17(18)13(12)2)4-3-14-5-7-16(8-6-14)20-11-19/h3-10H,1-2H3/b4-3+.
What are the key properties of [4-[(E)-2-(3-chloro-4,5-dimethylphenyl)ethenyl]phenyl] cyanate?
[4-[(E)-2-(3-chloro-4,5-dimethylphenyl)ethenyl]phenyl] cyanate has a molecular weight of 283.76 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3-chloro-4,5-dimethylphenyl)ethenyl]phenyl] cyanate is sourced from PubChem (CID 138653057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).