3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid

C12H15ClO5 — CID 63934576

IUPAC3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid
SMILESCCOCC(O)COc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H15ClO5/c1-2-17-6-9(14)7-18-11-4-3-8(12(15)16)5-10(11)13/h3-5,9,14H,2,6-7H2,1H3,(H,15,16)
InChIKeyVPEIXBIRBMVQGD-UHFFFAOYSA-N
MW274.70 g/mol
LogP1.81
Rot. Bonds7

About 3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid

3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid (PubChem CID 63934576) has the molecular formula C12H15ClO5 and a molecular weight of 274.70 g/mol. Its IUPAC name is 3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid
PubChem CID63934576
Molecular FormulaC12H15ClO5
Molecular Weight274.70 g/mol
Exact Mass274.06
IUPAC Name3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid
SMILESCCOCC(O)COc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H15ClO5/c1-2-17-6-9(14)7-18-11-4-3-8(12(15)16)5-10(11)13/h3-5,9,14H,2,6-7H2,1H3,(H,15,16)
InChIKeyVPEIXBIRBMVQGD-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-[3-chloro-4-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone
CID 113389865
2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid
CID 106500831
3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid
CID 63928186
3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106449425
3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid
CID 107738731
3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid
CID 63928404
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
3-chloro-4-[(2R)-2,3-dihydroxypropoxy]benzamide
CID 69145581
4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid
CID 79892068
4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid
CID 63320571
1-(2,4-dichlorophenoxy)-3-pentoxypropan-2-ol
CID 71384988

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid?
The IUPAC name of 3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid (CID 63934576) is 3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid.
What is the SMILES notation for 3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid?
The canonical SMILES for 3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid is CCOCC(O)COc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid?
The InChIKey is VPEIXBIRBMVQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO5/c1-2-17-6-9(14)7-18-11-4-3-8(12(15)16)5-10(11)13/h3-5,9,14H,2,6-7H2,1H3,(H,15,16).
What are the key properties of 3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid?
3-chloro-4-(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 3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid is sourced from PubChem (CID 63934576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).