3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid

C19H20O5 — CID 54854693

IUPAC3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
SMILESCc1ccc(C(C)C)c(OCC(=O)Oc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H20O5/c1-12(2)16-8-7-13(3)9-17(16)23-11-18(20)24-15-6-4-5-14(10-15)19(21)22/h4-10,12H,11H2,1-3H3,(H,21,22)
InChIKeyMXNPNLLCLQOBQM-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.80
Rot. Bonds6

About 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid

3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid (PubChem CID 54854693) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid.

Molecular Properties

Compound Name3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
PubChem CID54854693
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
SMILESCc1ccc(C(C)C)c(OCC(=O)Oc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H20O5/c1-12(2)16-8-7-13(3)9-17(16)23-11-18(20)24-15-6-4-5-14(10-15)19(21)22/h4-10,12H,11H2,1-3H3,(H,21,22)
InChIKeyMXNPNLLCLQOBQM-UHFFFAOYSA-N
XLogP3.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.80
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

methyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 7751819
3-(5-methyl-2-propan-2-ylphenoxy)benzoic acid
CID 63943066
(3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 680450
(3,5-dimethoxyphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8758790
5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854469
methyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 7761368
propan-2-yl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 54941393
ethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196475
[2-(3-chlorophenyl)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 23935110
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
N-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231324
2-(5-methyl-2-propan-2-ylphenoxy)acetic acid;4-octoxybenzoic acid
CID 70198892

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid?
The IUPAC name of 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid (CID 54854693) is 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid.
What is the SMILES notation for 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid?
The canonical SMILES for 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid is Cc1ccc(C(C)C)c(OCC(=O)Oc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid?
The InChIKey is MXNPNLLCLQOBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-12(2)16-8-7-13(3)9-17(16)23-11-18(20)24-15-6-4-5-14(10-15)19(21)22/h4-10,12H,11H2,1-3H3,(H,21,22).
What are the key properties of 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid?
3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid has a molecular weight of 328.36 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid is sourced from PubChem (CID 54854693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).