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

C15H19BrO4 — CID 103156157

IUPAC4-bromo-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1OCC(O)CC1CCCC1
InChIInChI=1S/C15H19BrO4/c16-11-5-6-13(15(18)19)14(8-11)20-9-12(17)7-10-3-1-2-4-10/h5-6,8,10,12,17H,1-4,7,9H2,(H,18,19)
InChIKeyDOCAHSQBUSVKQB-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.47
Rot. Bonds6

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

4-bromo-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid (PubChem CID 103156157) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-bromo-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid
PubChem CID103156157
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Name4-bromo-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1OCC(O)CC1CCCC1
InChIInChI=1S/C15H19BrO4/c16-11-5-6-13(15(18)19)14(8-11)20-9-12(17)7-10-3-1-2-4-10/h5-6,8,10,12,17H,1-4,7,9H2,(H,18,19)
InChIKeyDOCAHSQBUSVKQB-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

2-(3-cyclopentyl-2-hydroxypropoxy)-5-methoxybenzoic acid
CID 103156154
1-[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-3-cyclopentylpropan-2-ol
CID 103159097
3-bromo-4-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid
CID 103158705
4-bromo-2-(cyclopropylmethoxy)benzoic acid
CID 60763604
1-[2-(3-cyclopentyl-2-hydroxypropoxy)-4-fluorophenyl]ethanone
CID 103158590
1-(3-bromophenoxy)-3-cyclopentylpropan-2-ol
CID 103160598
4-bromo-2-cyclopentyloxybenzoic acid
CID 60763632
3,5-dichloro-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid
CID 103158696
1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone
CID 103931759
4-bromo-2-(fluoromethoxy)benzoic acid
CID 172802099
4-bromo-2-[(1-hydroxycyclopentyl)methoxy]benzoic acid
CID 65213790
1-cyclopentyl-3-[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]propan-2-ol
CID 103159069

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid?
The IUPAC name of 4-bromo-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid (CID 103156157) is 4-bromo-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid.
What is the SMILES notation for 4-bromo-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid?
The canonical SMILES for 4-bromo-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid is O=C(O)c1ccc(Br)cc1OCC(O)CC1CCCC1.
What is the InChIKey of 4-bromo-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid?
The InChIKey is DOCAHSQBUSVKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4/c16-11-5-6-13(15(18)19)14(8-11)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 4-bromo-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid?
4-bromo-2-(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 4-bromo-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid is sourced from PubChem (CID 103156157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).