2-[4-[2-[(4-bromophenyl)-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C23H27BrO4 — CID 71616170

IUPAC2-[4-[2-[(4-bromophenyl)-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCOC(c1ccc(Br)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C23H27BrO4/c1-13-10-16(11-14(2)20(13)28-23(3,4)22(25)26)18-12-19(18)21(27-5)15-6-8-17(24)9-7-15/h6-11,18-19,21H,12H2,1-5H3,(H,25,26)
InChIKeyJCHHFNRLYJILLG-UHFFFAOYSA-N
MW447.37 g/mol
LogP5.80
Rot. Bonds7

About 2-[4-[2-[(4-bromophenyl)-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[2-[(4-bromophenyl)-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 71616170) has the molecular formula C23H27BrO4 and a molecular weight of 447.37 g/mol. Its IUPAC name is 2-[4-[2-[(4-bromophenyl)-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(4-bromophenyl)-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID71616170
Molecular FormulaC23H27BrO4
Molecular Weight447.37 g/mol
Exact Mass446.11
IUPAC Name2-[4-[2-[(4-bromophenyl)-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCOC(c1ccc(Br)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C23H27BrO4/c1-13-10-16(11-14(2)20(13)28-23(3,4)22(25)26)18-12-19(18)21(27-5)15-6-8-17(24)9-7-15/h6-11,18-19,21H,12H2,1-5H3,(H,25,26)
InChIKeyJCHHFNRLYJILLG-UHFFFAOYSA-N
XLogP5.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-bromophenyl)-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[(4-bromophenyl)-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 71616170) is 2-[4-[2-[(4-bromophenyl)-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[(4-bromophenyl)-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[(4-bromophenyl)-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is COC(c1ccc(Br)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[2-[(4-bromophenyl)-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is JCHHFNRLYJILLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrO4/c1-13-10-16(11-14(2)20(13)28-23(3,4)22(25)26)18-12-19(18)21(27-5)15-6-8-17(24)9-7-15/h6-11,18-19,21H,12H2,1-5H3,(H,25,26).
What are the key properties of 2-[4-[2-[(4-bromophenyl)-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[2-[(4-bromophenyl)-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 447.37 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-bromophenyl)-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 71616170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).