5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid

C18H17ClO5 — CID 54855211

IUPAC5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid
SMILESCC(C)COc1cccc(C(=O)Oc2ccc(Cl)cc2C(=O)O)c1
InChIInChI=1S/C18H17ClO5/c1-11(2)10-23-14-5-3-4-12(8-14)18(22)24-16-7-6-13(19)9-15(16)17(20)21/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKeyMIEICMZWRJWYEA-UHFFFAOYSA-N
MW348.78 g/mol
LogP4.29
Rot. Bonds6

About 5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid

5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid (PubChem CID 54855211) has the molecular formula C18H17ClO5 and a molecular weight of 348.78 g/mol. Its IUPAC name is 5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid
PubChem CID54855211
Molecular FormulaC18H17ClO5
Molecular Weight348.78 g/mol
Exact Mass348.08
IUPAC Name5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid
SMILESCC(C)COc1cccc(C(=O)Oc2ccc(Cl)cc2C(=O)O)c1
InChIInChI=1S/C18H17ClO5/c1-11(2)10-23-14-5-3-4-12(8-14)18(22)24-16-7-6-13(19)9-15(16)17(20)21/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKeyMIEICMZWRJWYEA-UHFFFAOYSA-N
XLogP4.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid
CID 54855059
(2-acetyl-4-chlorophenyl) 3-methoxybenzoate
CID 13190809
N-(2-benzoyl-4-chlorophenyl)-3-(2-methylpropoxy)benzamide
CID 4512457
3-(2-methylpropoxy)benzoyl chloride
CID 4772728
3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid
CID 2818675
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17161912
5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid
CID 54854445
2-(3-propoxybenzoyl)oxybenzoic acid
CID 54854800
5-chloro-2-[2-(3-chlorophenoxy)ethoxy]benzoic acid
CID 60651656
2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid
CID 54855208
3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid
CID 3280420
5-chloro-2-(2,4-dimethylpentoxy)benzoic acid
CID 114200018

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid?
The IUPAC name of 5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid (CID 54855211) is 5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid.
What is the SMILES notation for 5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid?
The canonical SMILES for 5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid is CC(C)COc1cccc(C(=O)Oc2ccc(Cl)cc2C(=O)O)c1.
What is the InChIKey of 5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid?
The InChIKey is MIEICMZWRJWYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO5/c1-11(2)10-23-14-5-3-4-12(8-14)18(22)24-16-7-6-13(19)9-15(16)17(20)21/h3-9,11H,10H2,1-2H3,(H,20,21).
What are the key properties of 5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid?
5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid has a molecular weight of 348.78 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid is sourced from PubChem (CID 54855211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).