[3-chloro-2-[[(3E,5E)-6-chloro-3-methylhepta-1,3,5-trien-4-yl]oxymethyl]phenyl] cyanate

C16H15Cl2NO2 — CID 144772940

IUPAC[3-chloro-2-[[(3E,5E)-6-chloro-3-methylhepta-1,3,5-trien-4-yl]oxymethyl]phenyl] cyanate
SMILESC=C/C(C)=C(\C=C(/C)Cl)OCc1c(Cl)cccc1OC#N
InChIInChI=1S/C16H15Cl2NO2/c1-4-11(2)16(8-12(3)17)20-9-13-14(18)6-5-7-15(13)21-10-19/h4-8H,1,9H2,2-3H3/b12-8+,16-11+
InChIKeyKFYAOUKRVLCOGP-VVROIFTPSA-N
MW324.21 g/mol
LogP5.32
Rot. Bonds6

About [3-chloro-2-[[(3E,5E)-6-chloro-3-methylhepta-1,3,5-trien-4-yl]oxymethyl]phenyl] cyanate

[3-chloro-2-[[(3E,5E)-6-chloro-3-methylhepta-1,3,5-trien-4-yl]oxymethyl]phenyl] cyanate (PubChem CID 144772940) has the molecular formula C16H15Cl2NO2 and a molecular weight of 324.21 g/mol. Its IUPAC name is [3-chloro-2-[[(3E,5E)-6-chloro-3-methylhepta-1,3,5-trien-4-yl]oxymethyl]phenyl] cyanate.

Molecular Properties

Compound Name[3-chloro-2-[[(3E,5E)-6-chloro-3-methylhepta-1,3,5-trien-4-yl]oxymethyl]phenyl] cyanate
PubChem CID144772940
Molecular FormulaC16H15Cl2NO2
Molecular Weight324.21 g/mol
Exact Mass323.05
IUPAC Name[3-chloro-2-[[(3E,5E)-6-chloro-3-methylhepta-1,3,5-trien-4-yl]oxymethyl]phenyl] cyanate
SMILESC=C/C(C)=C(\C=C(/C)Cl)OCc1c(Cl)cccc1OC#N
InChIInChI=1S/C16H15Cl2NO2/c1-4-11(2)16(8-12(3)17)20-9-13-14(18)6-5-7-15(13)21-10-19/h4-8H,1,9H2,2-3H3/b12-8+,16-11+
InChIKeyKFYAOUKRVLCOGP-VVROIFTPSA-N
XLogP5.32
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.21
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[2-chloro-6-[(Z)-3-chloro-2-methylprop-2-enoxy]phenyl]methanamine
CID 106437069
[5-[(1E)-3-(3-chloro-2-methylphenyl)buta-1,3-dienyl]-2-ethylphenyl] cyanate
CID 154647227
[2-chloro-6-(2-chloroprop-2-enoxy)phenyl]methanamine
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2-[2-(2-aminopropyl)-3-chlorophenoxy]butanenitrile
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4-[1-[(2-chloro-6-methoxyphenyl)methylamino]ethyl]phenol
CID 103292031

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-[[(3E,5E)-6-chloro-3-methylhepta-1,3,5-trien-4-yl]oxymethyl]phenyl] cyanate?
The IUPAC name of [3-chloro-2-[[(3E,5E)-6-chloro-3-methylhepta-1,3,5-trien-4-yl]oxymethyl]phenyl] cyanate (CID 144772940) is [3-chloro-2-[[(3E,5E)-6-chloro-3-methylhepta-1,3,5-trien-4-yl]oxymethyl]phenyl] cyanate.
What is the SMILES notation for [3-chloro-2-[[(3E,5E)-6-chloro-3-methylhepta-1,3,5-trien-4-yl]oxymethyl]phenyl] cyanate?
The canonical SMILES for [3-chloro-2-[[(3E,5E)-6-chloro-3-methylhepta-1,3,5-trien-4-yl]oxymethyl]phenyl] cyanate is C=C/C(C)=C(\C=C(/C)Cl)OCc1c(Cl)cccc1OC#N.
What is the InChIKey of [3-chloro-2-[[(3E,5E)-6-chloro-3-methylhepta-1,3,5-trien-4-yl]oxymethyl]phenyl] cyanate?
The InChIKey is KFYAOUKRVLCOGP-VVROIFTPSA-N. The full InChI is InChI=1S/C16H15Cl2NO2/c1-4-11(2)16(8-12(3)17)20-9-13-14(18)6-5-7-15(13)21-10-19/h4-8H,1,9H2,2-3H3/b12-8+,16-11+.
What are the key properties of [3-chloro-2-[[(3E,5E)-6-chloro-3-methylhepta-1,3,5-trien-4-yl]oxymethyl]phenyl] cyanate?
[3-chloro-2-[[(3E,5E)-6-chloro-3-methylhepta-1,3,5-trien-4-yl]oxymethyl]phenyl] cyanate has a molecular weight of 324.21 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-[[(3E,5E)-6-chloro-3-methylhepta-1,3,5-trien-4-yl]oxymethyl]phenyl] cyanate is sourced from PubChem (CID 144772940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).