4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid

C16H14O5 — CID 54855270

IUPAC4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid
SMILESCc1cccc(OCC(=O)Oc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H14O5/c1-11-3-2-4-14(9-11)20-10-15(17)21-13-7-5-12(6-8-13)16(18)19/h2-9H,10H2,1H3,(H,18,19)
InChIKeySMNGHTAPZMWTPK-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.68
Rot. Bonds5

About 4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid

4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid (PubChem CID 54855270) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is 4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid
PubChem CID54855270
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid
SMILESCc1cccc(OCC(=O)Oc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H14O5/c1-11-3-2-4-14(9-11)20-10-15(17)21-13-7-5-12(6-8-13)16(18)19/h2-9H,10H2,1H3,(H,18,19)
InChIKeySMNGHTAPZMWTPK-UHFFFAOYSA-N
XLogP2.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.68
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

4-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854887
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854815
(3-methylphenyl) 2-(4-propanoylphenoxy)acetate
CID 78776923
3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854730
[4-(4-acetylpiperazin-1-yl)phenyl] 2-(3-methylphenoxy)acetate
CID 8867991
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050329
(2-phenylphenyl) 2-(3-methylphenoxy)acetate
CID 922978
[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(3-methylphenoxy)acetate
CID 9148718
(3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate
CID 2358385
propyl 2-(3-methylphenoxy)acetate
CID 78907736
methyl 4-[2-(3-acetylphenoxy)acetyl]oxybenzoate
CID 2677908

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid?
The IUPAC name of 4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid (CID 54855270) is 4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid.
What is the SMILES notation for 4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid?
The canonical SMILES for 4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid is Cc1cccc(OCC(=O)Oc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid?
The InChIKey is SMNGHTAPZMWTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-11-3-2-4-14(9-11)20-10-15(17)21-13-7-5-12(6-8-13)16(18)19/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid?
4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid has a molecular weight of 286.28 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid is sourced from PubChem (CID 54855270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).