3,5-dichloro-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid

C15H18Cl2O4 — CID 103158696

IUPAC3,5-dichloro-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cl)c1OCC(O)CC1CCCC1
InChIInChI=1S/C15H18Cl2O4/c16-10-6-12(15(19)20)14(13(17)7-10)21-8-11(18)5-9-3-1-2-4-9/h6-7,9,11,18H,1-5,8H2,(H,19,20)
InChIKeyQTXJUDBWRQOVLG-UHFFFAOYSA-N
MW333.21 g/mol
LogP4.01
Rot. Bonds6

About 3,5-dichloro-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid

3,5-dichloro-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid (PubChem CID 103158696) has the molecular formula C15H18Cl2O4 and a molecular weight of 333.21 g/mol. Its IUPAC name is 3,5-dichloro-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid
PubChem CID103158696
Molecular FormulaC15H18Cl2O4
Molecular Weight333.21 g/mol
Exact Mass332.06
IUPAC Name3,5-dichloro-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cl)c1OCC(O)CC1CCCC1
InChIInChI=1S/C15H18Cl2O4/c16-10-6-12(15(19)20)14(13(17)7-10)21-8-11(18)5-9-3-1-2-4-9/h6-7,9,11,18H,1-5,8H2,(H,19,20)
InChIKeyQTXJUDBWRQOVLG-UHFFFAOYSA-N
XLogP4.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dichloro-2-(cyclobutylmethoxy)benzoic acid
CID 65457585
4-bromo-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid
CID 103156157
2-(3-cyclopentyl-2-hydroxypropoxy)-5-methoxybenzoic acid
CID 103156154
3-bromo-4-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid
CID 103158705
3,5-dichloro-2-(2-methoxyethoxy)benzoic acid
CID 43516035
1-(4-chlorophenoxy)-3-cyclobutylpropan-2-ol
CID 105100781
3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid
CID 43516130
1-[4-(aminomethyl)-2,6-dibromophenoxy]-3-cyclopentylpropan-2-ol
CID 107741315
1-cyclopropyl-2-(2,4,6-trichlorophenoxy)ethanol
CID 63907675
5-chloro-2-(cyclohexylmethoxy)-3-methoxybenzoic acid
CID 104665725
1-[2-(aminomethyl)-6-chlorophenoxy]-3-cyclopentylpropan-2-ol
CID 103156822
3,5-dichloro-2-(3-fluoropropoxy)benzoic acid
CID 81106842

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid?
The IUPAC name of 3,5-dichloro-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid (CID 103158696) is 3,5-dichloro-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid?
The canonical SMILES for 3,5-dichloro-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid is O=C(O)c1cc(Cl)cc(Cl)c1OCC(O)CC1CCCC1.
What is the InChIKey of 3,5-dichloro-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid?
The InChIKey is QTXJUDBWRQOVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2O4/c16-10-6-12(15(19)20)14(13(17)7-10)21-8-11(18)5-9-3-1-2-4-9/h6-7,9,11,18H,1-5,8H2,(H,19,20).
What are the key properties of 3,5-dichloro-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid?
3,5-dichloro-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid has a molecular weight of 333.21 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid is sourced from PubChem (CID 103158696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).