tert-butyl-[[4-chloro-3-(3-cyano-5-ethenylphenoxy)-2-fluorophenyl]methyl]carbamic acid

C21H20ClFN2O3 — CID 89116631

IUPACtert-butyl-[[4-chloro-3-(3-cyano-5-ethenylphenoxy)-2-fluorophenyl]methyl]carbamic acid
SMILESC=Cc1cc(C#N)cc(Oc2c(Cl)ccc(CN(C(=O)O)C(C)(C)C)c2F)c1
InChIInChI=1S/C21H20ClFN2O3/c1-5-13-8-14(11-24)10-16(9-13)28-19-17(22)7-6-15(18(19)23)12-25(20(26)27)21(2,3)4/h5-10H,1,12H2,2-4H3,(H,26,27)
InChIKeyMGDQBMMGGDZLLT-UHFFFAOYSA-N
MW402.85 g/mol
LogP6.06
Rot. Bonds5

About tert-butyl-[[4-chloro-3-(3-cyano-5-ethenylphenoxy)-2-fluorophenyl]methyl]carbamic acid

tert-butyl-[[4-chloro-3-(3-cyano-5-ethenylphenoxy)-2-fluorophenyl]methyl]carbamic acid (PubChem CID 89116631) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is tert-butyl-[[4-chloro-3-(3-cyano-5-ethenylphenoxy)-2-fluorophenyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[4-chloro-3-(3-cyano-5-ethenylphenoxy)-2-fluorophenyl]methyl]carbamic acid
PubChem CID89116631
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC Nametert-butyl-[[4-chloro-3-(3-cyano-5-ethenylphenoxy)-2-fluorophenyl]methyl]carbamic acid
SMILESC=Cc1cc(C#N)cc(Oc2c(Cl)ccc(CN(C(=O)O)C(C)(C)C)c2F)c1
InChIInChI=1S/C21H20ClFN2O3/c1-5-13-8-14(11-24)10-16(9-13)28-19-17(22)7-6-15(18(19)23)12-25(20(26)27)21(2,3)4/h5-10H,1,12H2,2-4H3,(H,26,27)
InChIKeyMGDQBMMGGDZLLT-UHFFFAOYSA-N
XLogP6.06
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.85
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3-bromo-5-cyanophenoxy)-4-chloro-2-fluorophenyl]methyl-tert-butylcarbamic acid
CID 70937096
ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
CID 66999191
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-N-ethyl-1H-pyrrole-2-carboxamide
CID 59451422
2-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-[2-(methylsulfamoyl)phenyl]acetamide
CID 69018128
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]acetate;ethyl 2-[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate
CID 160637010
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-methyl-1,2-dihydroimidazole-2-carboxamide
CID 71044225
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 71589265
5-chloro-N-[[4-chloro-3-[3-cyano-5-[(dimethylamino)methyl]phenoxy]-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
CID 25128104
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
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-chloro-3-(3-cyano-5-ethenylphenoxy)-2-fluorophenyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[4-chloro-3-(3-cyano-5-ethenylphenoxy)-2-fluorophenyl]methyl]carbamic acid (CID 89116631) is tert-butyl-[[4-chloro-3-(3-cyano-5-ethenylphenoxy)-2-fluorophenyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[4-chloro-3-(3-cyano-5-ethenylphenoxy)-2-fluorophenyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[4-chloro-3-(3-cyano-5-ethenylphenoxy)-2-fluorophenyl]methyl]carbamic acid is C=Cc1cc(C#N)cc(Oc2c(Cl)ccc(CN(C(=O)O)C(C)(C)C)c2F)c1.
What is the InChIKey of tert-butyl-[[4-chloro-3-(3-cyano-5-ethenylphenoxy)-2-fluorophenyl]methyl]carbamic acid?
The InChIKey is MGDQBMMGGDZLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c1-5-13-8-14(11-24)10-16(9-13)28-19-17(22)7-6-15(18(19)23)12-25(20(26)27)21(2,3)4/h5-10H,1,12H2,2-4H3,(H,26,27).
What are the key properties of tert-butyl-[[4-chloro-3-(3-cyano-5-ethenylphenoxy)-2-fluorophenyl]methyl]carbamic acid?
tert-butyl-[[4-chloro-3-(3-cyano-5-ethenylphenoxy)-2-fluorophenyl]methyl]carbamic acid has a molecular weight of 402.85 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-chloro-3-(3-cyano-5-ethenylphenoxy)-2-fluorophenyl]methyl]carbamic acid is sourced from PubChem (CID 89116631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).