tert-butyl-(2-chloro-6-phenylphenyl)carbamic acid

C17H18ClNO2 — CID 118274853

IUPACtert-butyl-(2-chloro-6-phenylphenyl)carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1c(Cl)cccc1-c1ccccc1
InChIInChI=1S/C17H18ClNO2/c1-17(2,3)19(16(20)21)15-13(10-7-11-14(15)18)12-8-5-4-6-9-12/h4-11H,1-3H3,(H,20,21)
InChIKeyIVOBLTMUCAMVHL-UHFFFAOYSA-N
MW303.79 g/mol
LogP5.29
Rot. Bonds2

About tert-butyl-(2-chloro-6-phenylphenyl)carbamic acid

tert-butyl-(2-chloro-6-phenylphenyl)carbamic acid (PubChem CID 118274853) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is tert-butyl-(2-chloro-6-phenylphenyl)carbamic acid.

Molecular Properties

Compound Nametert-butyl-(2-chloro-6-phenylphenyl)carbamic acid
PubChem CID118274853
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Nametert-butyl-(2-chloro-6-phenylphenyl)carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1c(Cl)cccc1-c1ccccc1
InChIInChI=1S/C17H18ClNO2/c1-17(2,3)19(16(20)21)15-13(10-7-11-14(15)18)12-8-5-4-6-9-12/h4-11H,1-3H3,(H,20,21)
InChIKeyIVOBLTMUCAMVHL-UHFFFAOYSA-N
XLogP5.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.79
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-(2-chloro-6-phenylphenyl)carbamic acid?
The IUPAC name of tert-butyl-(2-chloro-6-phenylphenyl)carbamic acid (CID 118274853) is tert-butyl-(2-chloro-6-phenylphenyl)carbamic acid.
What is the SMILES notation for tert-butyl-(2-chloro-6-phenylphenyl)carbamic acid?
The canonical SMILES for tert-butyl-(2-chloro-6-phenylphenyl)carbamic acid is CC(C)(C)N(C(=O)O)c1c(Cl)cccc1-c1ccccc1.
What is the InChIKey of tert-butyl-(2-chloro-6-phenylphenyl)carbamic acid?
The InChIKey is IVOBLTMUCAMVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-17(2,3)19(16(20)21)15-13(10-7-11-14(15)18)12-8-5-4-6-9-12/h4-11H,1-3H3,(H,20,21).
What are the key properties of tert-butyl-(2-chloro-6-phenylphenyl)carbamic acid?
tert-butyl-(2-chloro-6-phenylphenyl)carbamic acid has a molecular weight of 303.79 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(2-chloro-6-phenylphenyl)carbamic acid is sourced from PubChem (CID 118274853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).