3-bromo-4-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid

C15H19BrO4 — CID 103158705

IUPAC3-bromo-4-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid
SMILESO=C(O)c1ccc(OCC(O)CC2CCCC2)c(Br)c1
InChIInChI=1S/C15H19BrO4/c16-13-8-11(15(18)19)5-6-14(13)20-9-12(17)7-10-3-1-2-4-10/h5-6,8,10,12,17H,1-4,7,9H2,(H,18,19)
InChIKeyCIMIAFASUYMKJZ-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.47
Rot. Bonds6

About 3-bromo-4-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid

3-bromo-4-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid (PubChem CID 103158705) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-bromo-4-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid
PubChem CID103158705
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Name3-bromo-4-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid
SMILESO=C(O)c1ccc(OCC(O)CC2CCCC2)c(Br)c1
InChIInChI=1S/C15H19BrO4/c16-13-8-11(15(18)19)5-6-14(13)20-9-12(17)7-10-3-1-2-4-10/h5-6,8,10,12,17H,1-4,7,9H2,(H,18,19)
InChIKeyCIMIAFASUYMKJZ-UHFFFAOYSA-N
XLogP3.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(2-cyclobutylethoxy)benzoic acid
CID 106206434
4-bromo-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid
CID 103156157
2-(3-cyclopentyl-2-hydroxypropoxy)-5-methoxybenzoic acid
CID 103156154
3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid
CID 63050259
1-[3-bromo-4-(cyclopentylmethoxy)phenyl]ethanone
CID 66322201
methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate
CID 103156169
1-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-3-cyclopentylpropan-2-ol
CID 103159097
1-(3-bromophenoxy)-3-cyclopentylpropan-2-ol
CID 103160598
1-(2-chloro-5-fluorophenoxy)-3-cyclopentylpropan-2-ol
CID 114264292
3,5-dichloro-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid
CID 103158696
1-[2-(3-cyclopentyl-2-hydroxypropoxy)-4-fluorophenyl]ethanone
CID 103158590
3-bromo-N-[4-(2-cyclohexylethoxy)phenyl]-4-(2-methylpropoxy)benzamide
CID 17137779

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid?
The IUPAC name of 3-bromo-4-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid (CID 103158705) is 3-bromo-4-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid.
What is the SMILES notation for 3-bromo-4-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid?
The canonical SMILES for 3-bromo-4-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid is O=C(O)c1ccc(OCC(O)CC2CCCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid?
The InChIKey is CIMIAFASUYMKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4/c16-13-8-11(15(18)19)5-6-14(13)20-9-12(17)7-10-3-1-2-4-10/h5-6,8,10,12,17H,1-4,7,9H2,(H,18,19).
What are the key properties of 3-bromo-4-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid?
3-bromo-4-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid is sourced from PubChem (CID 103158705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).