3-bromo-4-cyclopentyloxy-5-methoxybenzoic acid

C13H15BrO4 — CID 834727

IUPAC3-bromo-4-cyclopentyloxy-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1OC1CCCC1
InChIInChI=1S/C13H15BrO4/c1-17-11-7-8(13(15)16)6-10(14)12(11)18-9-4-2-3-5-9/h6-7,9H,2-5H2,1H3,(H,15,16)
InChIKeyCSIGUGGJAICJPV-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.48
Rot. Bonds4

About 3-bromo-4-cyclopentyloxy-5-methoxybenzoic acid

3-bromo-4-cyclopentyloxy-5-methoxybenzoic acid (PubChem CID 834727) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 3-bromo-4-cyclopentyloxy-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-bromo-4-cyclopentyloxy-5-methoxybenzoic acid
PubChem CID834727
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name3-bromo-4-cyclopentyloxy-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1OC1CCCC1
InChIInChI=1S/C13H15BrO4/c1-17-11-7-8(13(15)16)6-10(14)12(11)18-9-4-2-3-5-9/h6-7,9H,2-5H2,1H3,(H,15,16)
InChIKeyCSIGUGGJAICJPV-UHFFFAOYSA-N
XLogP3.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-cyclopentyloxy-5-methoxybenzoic acid?
The IUPAC name of 3-bromo-4-cyclopentyloxy-5-methoxybenzoic acid (CID 834727) is 3-bromo-4-cyclopentyloxy-5-methoxybenzoic acid.
What is the SMILES notation for 3-bromo-4-cyclopentyloxy-5-methoxybenzoic acid?
The canonical SMILES for 3-bromo-4-cyclopentyloxy-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(Br)c1OC1CCCC1.
What is the InChIKey of 3-bromo-4-cyclopentyloxy-5-methoxybenzoic acid?
The InChIKey is CSIGUGGJAICJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-17-11-7-8(13(15)16)6-10(14)12(11)18-9-4-2-3-5-9/h6-7,9H,2-5H2,1H3,(H,15,16).
What are the key properties of 3-bromo-4-cyclopentyloxy-5-methoxybenzoic acid?
3-bromo-4-cyclopentyloxy-5-methoxybenzoic acid has a molecular weight of 315.16 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-cyclopentyloxy-5-methoxybenzoic acid is sourced from PubChem (CID 834727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).