5-chloro-2-[2-(4-methylphenoxy)butanoyloxy]benzoic acid

C18H17ClO5 — CID 54855132

IUPAC5-chloro-2-[2-(4-methylphenoxy)butanoyloxy]benzoic acid
SMILESCCC(Oc1ccc(C)cc1)C(=O)Oc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C18H17ClO5/c1-3-15(23-13-7-4-11(2)5-8-13)18(22)24-16-9-6-12(19)10-14(16)17(20)21/h4-10,15H,3H2,1-2H3,(H,20,21)
InChIKeyUSAIOMKAPHIIML-UHFFFAOYSA-N
MW348.78 g/mol
LogP4.11
Rot. Bonds6

About 5-chloro-2-[2-(4-methylphenoxy)butanoyloxy]benzoic acid

5-chloro-2-[2-(4-methylphenoxy)butanoyloxy]benzoic acid (PubChem CID 54855132) has the molecular formula C18H17ClO5 and a molecular weight of 348.78 g/mol. Its IUPAC name is 5-chloro-2-[2-(4-methylphenoxy)butanoyloxy]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[2-(4-methylphenoxy)butanoyloxy]benzoic acid
PubChem CID54855132
Molecular FormulaC18H17ClO5
Molecular Weight348.78 g/mol
Exact Mass348.08
IUPAC Name5-chloro-2-[2-(4-methylphenoxy)butanoyloxy]benzoic acid
SMILESCCC(Oc1ccc(C)cc1)C(=O)Oc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C18H17ClO5/c1-3-15(23-13-7-4-11(2)5-8-13)18(22)24-16-9-6-12(19)10-14(16)17(20)21/h4-10,15H,3H2,1-2H3,(H,20,21)
InChIKeyUSAIOMKAPHIIML-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
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

2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid
CID 64662565
ethyl 2-(4-methylphenoxy)butanoate
CID 64662052
5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
CID 54854863
5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid
CID 54855091
(2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]butanoic acid
CID 67627355
2-(4-methylphenoxy)butanamide
CID 4980758
5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid
CID 22095550
N-[(2,4-dichlorophenyl)methyl]-2-(4-methylphenoxy)butanamide
CID 54776466
ethyl (2R)-2-(2-amino-4-chlorophenoxy)butanoate
CID 124503178
(2R)-3-(4-chloro-2-methylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100536865
(2S)-2-(4-chlorophenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 9172738
2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid
CID 90997814

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(4-methylphenoxy)butanoyloxy]benzoic acid?
The IUPAC name of 5-chloro-2-[2-(4-methylphenoxy)butanoyloxy]benzoic acid (CID 54855132) is 5-chloro-2-[2-(4-methylphenoxy)butanoyloxy]benzoic acid.
What is the SMILES notation for 5-chloro-2-[2-(4-methylphenoxy)butanoyloxy]benzoic acid?
The canonical SMILES for 5-chloro-2-[2-(4-methylphenoxy)butanoyloxy]benzoic acid is CCC(Oc1ccc(C)cc1)C(=O)Oc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[2-(4-methylphenoxy)butanoyloxy]benzoic acid?
The InChIKey is USAIOMKAPHIIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO5/c1-3-15(23-13-7-4-11(2)5-8-13)18(22)24-16-9-6-12(19)10-14(16)17(20)21/h4-10,15H,3H2,1-2H3,(H,20,21).
What are the key properties of 5-chloro-2-[2-(4-methylphenoxy)butanoyloxy]benzoic acid?
5-chloro-2-[2-(4-methylphenoxy)butanoyloxy]benzoic acid has a molecular weight of 348.78 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(4-methylphenoxy)butanoyloxy]benzoic acid is sourced from PubChem (CID 54855132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).