2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid

C12H15ClO5 — CID 106500831

IUPAC2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid
SMILESCCOCC(O)COc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H15ClO5/c1-2-17-6-8(14)7-18-9-3-4-11(13)10(5-9)12(15)16/h3-5,8,14H,2,6-7H2,1H3,(H,15,16)
InChIKeyQVXHYQZRGTZBQT-UHFFFAOYSA-N
MW274.70 g/mol
LogP1.81
Rot. Bonds7

About 2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid

2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid (PubChem CID 106500831) has the molecular formula C12H15ClO5 and a molecular weight of 274.70 g/mol. Its IUPAC name is 2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid
PubChem CID106500831
Molecular FormulaC12H15ClO5
Molecular Weight274.70 g/mol
Exact Mass274.06
IUPAC Name2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid
SMILESCCOCC(O)COc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H15ClO5/c1-2-17-6-8(14)7-18-9-3-4-11(13)10(5-9)12(15)16/h3-5,8,14H,2,6-7H2,1H3,(H,15,16)
InChIKeyQVXHYQZRGTZBQT-UHFFFAOYSA-N
XLogP1.81
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-3-fluorophenoxy)-3-ethoxypropan-2-ol
CID 167967220
3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid
CID 63934576
1-(3-chlorophenoxy)-3-ethoxypropan-2-ol
CID 112555016
2-chloro-5-(3-hydroxybutoxy)benzoic acid
CID 106500843
1-[3-chloro-4-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone
CID 113389865
3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid
CID 107738731
1-ethoxy-3-[4-[(1R)-1-hydroxyethyl]phenoxy]propan-2-ol
CID 78954639
1-(3-aminophenoxy)-3-ethoxypropan-2-ol
CID 10680007
4-[4-(3-ethoxy-2-hydroxypropoxy)phenyl]butan-2-one
CID 63932166
2-bromo-5-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzoic acid
CID 106990875
5-(3-aminopropoxy)-2-chlorobenzoic acid
CID 106500800
2-chloro-5-(cyanomethoxy)benzoic acid
CID 106500563

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid?
The IUPAC name of 2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid (CID 106500831) is 2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid.
What is the SMILES notation for 2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid?
The canonical SMILES for 2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid is CCOCC(O)COc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid?
The InChIKey is QVXHYQZRGTZBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO5/c1-2-17-6-8(14)7-18-9-3-4-11(13)10(5-9)12(15)16/h3-5,8,14H,2,6-7H2,1H3,(H,15,16).
What are the key properties of 2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid?
2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid has a molecular weight of 274.70 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid is sourced from PubChem (CID 106500831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).