[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid

C18H27BrClNO3 — CID 146190517

IUPAC[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)CC(C)(COc1ccc(Br)cc1Cl)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H27BrClNO3/c1-12(2)10-18(6,21(16(22)23)17(3,4)5)11-24-15-8-7-13(19)9-14(15)20/h7-9,12H,10-11H2,1-6H3,(H,22,23)
InChIKeySEIJQNFEJPASLG-UHFFFAOYSA-N
MW420.78 g/mol
LogP6.06
Rot. Bonds6

About [1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid

[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid (PubChem CID 146190517) has the molecular formula C18H27BrClNO3 and a molecular weight of 420.78 g/mol. Its IUPAC name is [1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
PubChem CID146190517
Molecular FormulaC18H27BrClNO3
Molecular Weight420.78 g/mol
Exact Mass419.09
IUPAC Name[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)CC(C)(COc1ccc(Br)cc1Cl)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H27BrClNO3/c1-12(2)10-18(6,21(16(22)23)17(3,4)5)11-24-15-8-7-13(19)9-14(15)20/h7-9,12H,10-11H2,1-6H3,(H,22,23)
InChIKeySEIJQNFEJPASLG-UHFFFAOYSA-N
XLogP6.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.78
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid
CID 79262007
(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 17074465
2-(4-bromo-2-chlorophenoxy)-N-tert-butylacetamide
CID 885602
4-bromo-2-chloro-1-(2,2-dimethylbutoxy)benzene
CID 126752545
2-(4-bromo-2-chlorophenoxy)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79380862
2-(4-bromo-2-chlorophenoxy)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914789
4-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 81064088
tert-butyl-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135282851
(2S)-1-(4-bromo-2-chlorophenoxy)propan-2-ol
CID 106933022
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2-(4-bromo-2-propan-2-ylphenoxy)acetohydrazide
CID 17189105
2-(4-bromo-2-chlorophenoxy)-N-[(2S)-2-phenylpropyl]acetamide
CID 7809627
tert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284395

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid (CID 146190517) is [1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid is CC(C)CC(C)(COc1ccc(Br)cc1Cl)N(C(=O)O)C(C)(C)C.
What is the InChIKey of [1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid?
The InChIKey is SEIJQNFEJPASLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrClNO3/c1-12(2)10-18(6,21(16(22)23)17(3,4)5)11-24-15-8-7-13(19)9-14(15)20/h7-9,12H,10-11H2,1-6H3,(H,22,23).
What are the key properties of [1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid?
[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid has a molecular weight of 420.78 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 146190517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).