tert-butyl N-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-formylphenyl]methyl]carbamate;osmium

C20H18ClFN2O4Os — CID 160697878

IUPACtert-butyl N-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-formylphenyl]methyl]carbamate;osmium
SMILESCC(C)(C)OC(=O)NCc1ccc(C=O)c(Oc2cc(Cl)cc(C#N)c2)c1F.[Os]
InChIInChI=1S/C20H18ClFN2O4.Os/c1-20(2,3)28-19(26)24-10-13-4-5-14(11-25)18(17(13)22)27-16-7-12(9-23)6-15(21)8-16;/h4-8,11H,10H2,1-3H3,(H,24,26);
InChIKeyRQFOZQYGXCOWFE-UHFFFAOYSA-N
MW595.06 g/mol
LogP4.98
Rot. Bonds5

About tert-butyl N-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-formylphenyl]methyl]carbamate;osmium

tert-butyl N-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-formylphenyl]methyl]carbamate;osmium (PubChem CID 160697878) has the molecular formula C20H18ClFN2O4Os and a molecular weight of 595.06 g/mol. Its IUPAC name is tert-butyl N-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-formylphenyl]methyl]carbamate;osmium.

Molecular Properties

Compound Nametert-butyl N-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-formylphenyl]methyl]carbamate;osmium
PubChem CID160697878
Molecular FormulaC20H18ClFN2O4Os
Molecular Weight595.06 g/mol
Exact Mass596.06
IUPAC Nametert-butyl N-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-formylphenyl]methyl]carbamate;osmium
SMILESCC(C)(C)OC(=O)NCc1ccc(C=O)c(Oc2cc(Cl)cc(C#N)c2)c1F.[Os]
InChIInChI=1S/C20H18ClFN2O4.Os/c1-20(2,3)28-19(26)24-10-13-4-5-14(11-25)18(17(13)22)27-16-7-12(9-23)6-15(21)8-16;/h4-8,11H,10H2,1-3H3,(H,24,26);
InChIKeyRQFOZQYGXCOWFE-UHFFFAOYSA-N
XLogP4.98
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.06
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile
CID 86078195
2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
CID 68794729
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 87468943
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 71589400
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide
CID 59451461
5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-ethyl-1H-imidazole-4-carboxamide
CID 59451438
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-5-carboxamide
CID 59451608
2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
CID 68721880
3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 66818640
[2-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methylcarbamoyl]-4-cyano-3,5-dimethylpyrrol-1-yl] 2,2,2-trifluoroacetate
CID 87467657
acetic acid;N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-5-carboxamide
CID 162337427

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-formylphenyl]methyl]carbamate;osmium?
The IUPAC name of tert-butyl N-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-formylphenyl]methyl]carbamate;osmium (CID 160697878) is tert-butyl N-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-formylphenyl]methyl]carbamate;osmium.
What is the SMILES notation for tert-butyl N-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-formylphenyl]methyl]carbamate;osmium?
The canonical SMILES for tert-butyl N-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-formylphenyl]methyl]carbamate;osmium is CC(C)(C)OC(=O)NCc1ccc(C=O)c(Oc2cc(Cl)cc(C#N)c2)c1F.[Os].
What is the InChIKey of tert-butyl N-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-formylphenyl]methyl]carbamate;osmium?
The InChIKey is RQFOZQYGXCOWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O4.Os/c1-20(2,3)28-19(26)24-10-13-4-5-14(11-25)18(17(13)22)27-16-7-12(9-23)6-15(21)8-16;/h4-8,11H,10H2,1-3H3,(H,24,26);.
What are the key properties of tert-butyl N-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-formylphenyl]methyl]carbamate;osmium?
tert-butyl N-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-formylphenyl]methyl]carbamate;osmium has a molecular weight of 595.06 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-formylphenyl]methyl]carbamate;osmium is sourced from PubChem (CID 160697878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).