2-bromo-3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzoic acid

C17H23BrO4 — CID 11079196

IUPAC2-bromo-3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzoic acid
SMILESCOc1c([C@@]2(C)CCCC2(C)C)cc(C(=O)O)c(Br)c1OC
InChIInChI=1S/C17H23BrO4/c1-16(2)7-6-8-17(16,3)11-9-10(15(19)20)12(18)14(22-5)13(11)21-4/h9H,6-8H2,1-5H3,(H,19,20)/t17-/m1/s1
InChIKeyLWPBEWVSUJLGGR-QGZVFWFLSA-N
MW371.27 g/mol
LogP4.63
Rot. Bonds4

About 2-bromo-3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzoic acid

2-bromo-3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzoic acid (PubChem CID 11079196) has the molecular formula C17H23BrO4 and a molecular weight of 371.27 g/mol. Its IUPAC name is 2-bromo-3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzoic acid
PubChem CID11079196
Molecular FormulaC17H23BrO4
Molecular Weight371.27 g/mol
Exact Mass370.08
IUPAC Name2-bromo-3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzoic acid
SMILESCOc1c([C@@]2(C)CCCC2(C)C)cc(C(=O)O)c(Br)c1OC
InChIInChI=1S/C17H23BrO4/c1-16(2)7-6-8-17(16,3)11-9-10(15(19)20)12(18)14(22-5)13(11)21-4/h9H,6-8H2,1-5H3,(H,19,20)/t17-/m1/s1
InChIKeyLWPBEWVSUJLGGR-QGZVFWFLSA-N
XLogP4.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzoic acid?
The IUPAC name of 2-bromo-3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzoic acid (CID 11079196) is 2-bromo-3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzoic acid.
What is the SMILES notation for 2-bromo-3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzoic acid?
The canonical SMILES for 2-bromo-3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzoic acid is COc1c([C@@]2(C)CCCC2(C)C)cc(C(=O)O)c(Br)c1OC.
What is the InChIKey of 2-bromo-3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzoic acid?
The InChIKey is LWPBEWVSUJLGGR-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H23BrO4/c1-16(2)7-6-8-17(16,3)11-9-10(15(19)20)12(18)14(22-5)13(11)21-4/h9H,6-8H2,1-5H3,(H,19,20)/t17-/m1/s1.
What are the key properties of 2-bromo-3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzoic acid?
2-bromo-3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzoic acid has a molecular weight of 371.27 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzoic acid is sourced from PubChem (CID 11079196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).