tert-butyl N-[3-(2-chloro-6-fluorophenyl)-2-(2,6-dimethylphenyl)propyl]-N-methoxycarbamate

C23H29ClFNO3 — CID 57323059

IUPACtert-butyl N-[3-(2-chloro-6-fluorophenyl)-2-(2,6-dimethylphenyl)propyl]-N-methoxycarbamate
SMILESCON(CC(Cc1c(F)cccc1Cl)c1c(C)cccc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H29ClFNO3/c1-15-9-7-10-16(2)21(15)17(13-18-19(24)11-8-12-20(18)25)14-26(28-6)22(27)29-23(3,4)5/h7-12,17H,13-14H2,1-6H3
InChIKeyTYKGRNGNDMIEKV-UHFFFAOYSA-N
MW421.94 g/mol
LogP6.22
Rot. Bonds6

About tert-butyl N-[3-(2-chloro-6-fluorophenyl)-2-(2,6-dimethylphenyl)propyl]-N-methoxycarbamate

tert-butyl N-[3-(2-chloro-6-fluorophenyl)-2-(2,6-dimethylphenyl)propyl]-N-methoxycarbamate (PubChem CID 57323059) has the molecular formula C23H29ClFNO3 and a molecular weight of 421.94 g/mol. Its IUPAC name is tert-butyl N-[3-(2-chloro-6-fluorophenyl)-2-(2,6-dimethylphenyl)propyl]-N-methoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-chloro-6-fluorophenyl)-2-(2,6-dimethylphenyl)propyl]-N-methoxycarbamate
PubChem CID57323059
Molecular FormulaC23H29ClFNO3
Molecular Weight421.94 g/mol
Exact Mass421.18
IUPAC Nametert-butyl N-[3-(2-chloro-6-fluorophenyl)-2-(2,6-dimethylphenyl)propyl]-N-methoxycarbamate
SMILESCON(CC(Cc1c(F)cccc1Cl)c1c(C)cccc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H29ClFNO3/c1-15-9-7-10-16(2)21(15)17(13-18-19(24)11-8-12-20(18)25)14-26(28-6)22(27)29-23(3,4)5/h7-12,17H,13-14H2,1-6H3
InChIKeyTYKGRNGNDMIEKV-UHFFFAOYSA-N
XLogP6.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.94
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-chloro-6-fluorophenyl)-2-(2,6-dimethylphenyl)propyl]-N-methoxycarbamate?
The IUPAC name of tert-butyl N-[3-(2-chloro-6-fluorophenyl)-2-(2,6-dimethylphenyl)propyl]-N-methoxycarbamate (CID 57323059) is tert-butyl N-[3-(2-chloro-6-fluorophenyl)-2-(2,6-dimethylphenyl)propyl]-N-methoxycarbamate.
What is the SMILES notation for tert-butyl N-[3-(2-chloro-6-fluorophenyl)-2-(2,6-dimethylphenyl)propyl]-N-methoxycarbamate?
The canonical SMILES for tert-butyl N-[3-(2-chloro-6-fluorophenyl)-2-(2,6-dimethylphenyl)propyl]-N-methoxycarbamate is CON(CC(Cc1c(F)cccc1Cl)c1c(C)cccc1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(2-chloro-6-fluorophenyl)-2-(2,6-dimethylphenyl)propyl]-N-methoxycarbamate?
The InChIKey is TYKGRNGNDMIEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFNO3/c1-15-9-7-10-16(2)21(15)17(13-18-19(24)11-8-12-20(18)25)14-26(28-6)22(27)29-23(3,4)5/h7-12,17H,13-14H2,1-6H3.
What are the key properties of tert-butyl N-[3-(2-chloro-6-fluorophenyl)-2-(2,6-dimethylphenyl)propyl]-N-methoxycarbamate?
tert-butyl N-[3-(2-chloro-6-fluorophenyl)-2-(2,6-dimethylphenyl)propyl]-N-methoxycarbamate has a molecular weight of 421.94 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-chloro-6-fluorophenyl)-2-(2,6-dimethylphenyl)propyl]-N-methoxycarbamate is sourced from PubChem (CID 57323059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).