2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]acetic acid

C18H18O4 — CID 129085692

IUPAC2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]acetic acid
SMILESCc1ccc(C(=O)OCc2ccc(CC(=O)O)cc2)c(C)c1
InChIInChI=1S/C18H18O4/c1-12-3-8-16(13(2)9-12)18(21)22-11-15-6-4-14(5-7-15)10-17(19)20/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeyIMPGFLVLFXAEFS-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.29
Rot. Bonds5

About 2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]acetic acid

2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]acetic acid (PubChem CID 129085692) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]acetic acid
PubChem CID129085692
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]acetic acid
SMILESCc1ccc(C(=O)OCc2ccc(CC(=O)O)cc2)c(C)c1
InChIInChI=1S/C18H18O4/c1-12-3-8-16(13(2)9-12)18(21)22-11-15-6-4-14(5-7-15)10-17(19)20/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeyIMPGFLVLFXAEFS-UHFFFAOYSA-N
XLogP3.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]acetic acid (CID 129085692) is 2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]acetic acid is Cc1ccc(C(=O)OCc2ccc(CC(=O)O)cc2)c(C)c1.
What is the InChIKey of 2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]acetic acid?
The InChIKey is IMPGFLVLFXAEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-12-3-8-16(13(2)9-12)18(21)22-11-15-6-4-14(5-7-15)10-17(19)20/h3-9H,10-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]acetic acid?
2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]acetic acid has a molecular weight of 298.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 129085692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).