benzyl N-[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]carbamate

C21H25BrClNO3 — CID 118429736

IUPACbenzyl N-[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)CC(C)(COc1ccc(Br)cc1Cl)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25BrClNO3/c1-15(2)12-21(3,14-27-19-10-9-17(22)11-18(19)23)24-20(25)26-13-16-7-5-4-6-8-16/h4-11,15H,12-14H2,1-3H3,(H,24,25)
InChIKeyIWDTTWXVJLYAMB-UHFFFAOYSA-N
MW454.79 g/mol
LogP6.21
Rot. Bonds8

About benzyl N-[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]carbamate

benzyl N-[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 118429736) has the molecular formula C21H25BrClNO3 and a molecular weight of 454.79 g/mol. Its IUPAC name is benzyl N-[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]carbamate
PubChem CID118429736
Molecular FormulaC21H25BrClNO3
Molecular Weight454.79 g/mol
Exact Mass453.07
IUPAC Namebenzyl N-[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)CC(C)(COc1ccc(Br)cc1Cl)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25BrClNO3/c1-15(2)12-21(3,14-27-19-10-9-17(22)11-18(19)23)24-20(25)26-13-16-7-5-4-6-8-16/h4-11,15H,12-14H2,1-3H3,(H,24,25)
InChIKeyIWDTTWXVJLYAMB-UHFFFAOYSA-N
XLogP6.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.79
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]carbamate (CID 118429736) is benzyl N-[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]carbamate is CC(C)CC(C)(COc1ccc(Br)cc1Cl)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is IWDTTWXVJLYAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClNO3/c1-15(2)12-21(3,14-27-19-10-9-17(22)11-18(19)23)24-20(25)26-13-16-7-5-4-6-8-16/h4-11,15H,12-14H2,1-3H3,(H,24,25).
What are the key properties of benzyl N-[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]carbamate?
benzyl N-[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 454.79 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 118429736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).