1-bromo-2-(3-chloro-5-isocyanophenoxy)-3-fluoro-4-methylbenzene;hepta-1,3,5-triyne;methane;molecular hydrogen

C23H22BrClFNO — CID 161466596

IUPAC1-bromo-2-(3-chloro-5-isocyanophenoxy)-3-fluoro-4-methylbenzene;hepta-1,3,5-triyne;methane;molecular hydrogen
SMILESC.C.C#CC#CC#CC.[C-]#[N+]c1cc(Cl)cc(Oc2c(Br)ccc(C)c2F)c1.[H][H]
InChIInChI=1S/C14H8BrClFNO.C7H4.2CH4.H2/c1-8-3-4-12(15)14(13(8)17)19-11-6-9(16)5-10(7-11)18-2;1-3-5-7-6-4-2;;;/h3-7H,1H3;1H,2H3;2*1H4;1H
InChIKeyWCNFFTMZNFWADN-UHFFFAOYSA-N
MW462.79 g/mol
LogP8.06
Rot. Bonds2

About 1-bromo-2-(3-chloro-5-isocyanophenoxy)-3-fluoro-4-methylbenzene;hepta-1,3,5-triyne;methane;molecular hydrogen

1-bromo-2-(3-chloro-5-isocyanophenoxy)-3-fluoro-4-methylbenzene;hepta-1,3,5-triyne;methane;molecular hydrogen (PubChem CID 161466596) has the molecular formula C23H22BrClFNO and a molecular weight of 462.79 g/mol. Its IUPAC name is 1-bromo-2-(3-chloro-5-isocyanophenoxy)-3-fluoro-4-methylbenzene;hepta-1,3,5-triyne;methane;molecular hydrogen.

Molecular Properties

Compound Name1-bromo-2-(3-chloro-5-isocyanophenoxy)-3-fluoro-4-methylbenzene;hepta-1,3,5-triyne;methane;molecular hydrogen
PubChem CID161466596
Molecular FormulaC23H22BrClFNO
Molecular Weight462.79 g/mol
Exact Mass461.06
IUPAC Name1-bromo-2-(3-chloro-5-isocyanophenoxy)-3-fluoro-4-methylbenzene;hepta-1,3,5-triyne;methane;molecular hydrogen
SMILESC.C.C#CC#CC#CC.[C-]#[N+]c1cc(Cl)cc(Oc2c(Br)ccc(C)c2F)c1.[H][H]
InChIInChI=1S/C14H8BrClFNO.C7H4.2CH4.H2/c1-8-3-4-12(15)14(13(8)17)19-11-6-9(16)5-10(7-11)18-2;1-3-5-7-6-4-2;;;/h3-7H,1H3;1H,2H3;2*1H4;1H
InChIKeyWCNFFTMZNFWADN-UHFFFAOYSA-N
XLogP8.06
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.79
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3-chloro-5-isocyanophenoxy)-3-fluoro-4-methylbenzene;hepta-1,3,5-triyne;methane;molecular hydrogen?
The IUPAC name of 1-bromo-2-(3-chloro-5-isocyanophenoxy)-3-fluoro-4-methylbenzene;hepta-1,3,5-triyne;methane;molecular hydrogen (CID 161466596) is 1-bromo-2-(3-chloro-5-isocyanophenoxy)-3-fluoro-4-methylbenzene;hepta-1,3,5-triyne;methane;molecular hydrogen.
What is the SMILES notation for 1-bromo-2-(3-chloro-5-isocyanophenoxy)-3-fluoro-4-methylbenzene;hepta-1,3,5-triyne;methane;molecular hydrogen?
The canonical SMILES for 1-bromo-2-(3-chloro-5-isocyanophenoxy)-3-fluoro-4-methylbenzene;hepta-1,3,5-triyne;methane;molecular hydrogen is C.C.C#CC#CC#CC.[C-]#[N+]c1cc(Cl)cc(Oc2c(Br)ccc(C)c2F)c1.[H][H].
What is the InChIKey of 1-bromo-2-(3-chloro-5-isocyanophenoxy)-3-fluoro-4-methylbenzene;hepta-1,3,5-triyne;methane;molecular hydrogen?
The InChIKey is WCNFFTMZNFWADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClFNO.C7H4.2CH4.H2/c1-8-3-4-12(15)14(13(8)17)19-11-6-9(16)5-10(7-11)18-2;1-3-5-7-6-4-2;;;/h3-7H,1H3;1H,2H3;2*1H4;1H.
What are the key properties of 1-bromo-2-(3-chloro-5-isocyanophenoxy)-3-fluoro-4-methylbenzene;hepta-1,3,5-triyne;methane;molecular hydrogen?
1-bromo-2-(3-chloro-5-isocyanophenoxy)-3-fluoro-4-methylbenzene;hepta-1,3,5-triyne;methane;molecular hydrogen has a molecular weight of 462.79 g/mol, XLogP of 8.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3-chloro-5-isocyanophenoxy)-3-fluoro-4-methylbenzene;hepta-1,3,5-triyne;methane;molecular hydrogen is sourced from PubChem (CID 161466596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).