(2,4,6-trimethylphenyl) furan-3-carboxylate

C14H14O3 — CID 134061405

IUPAC(2,4,6-trimethylphenyl) furan-3-carboxylate
SMILESCc1cc(C)c(OC(=O)c2ccoc2)c(C)c1
InChIInChI=1S/C14H14O3/c1-9-6-10(2)13(11(3)7-9)17-14(15)12-4-5-16-8-12/h4-8H,1-3H3
InChIKeyFCDUMHVMRSTBCO-UHFFFAOYSA-N
MW230.26 g/mol
LogP3.42
Rot. Bonds2

About (2,4,6-trimethylphenyl) furan-3-carboxylate

(2,4,6-trimethylphenyl) furan-3-carboxylate (PubChem CID 134061405) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) furan-3-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) furan-3-carboxylate
PubChem CID134061405
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(2,4,6-trimethylphenyl) furan-3-carboxylate
SMILESCc1cc(C)c(OC(=O)c2ccoc2)c(C)c1
InChIInChI=1S/C14H14O3/c1-9-6-10(2)13(11(3)7-9)17-14(15)12-4-5-16-8-12/h4-8H,1-3H3
InChIKeyFCDUMHVMRSTBCO-UHFFFAOYSA-N
XLogP3.42
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylphenyl) furan-3-carboxylate 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 (2,4,6-trimethylphenyl) furan-3-carboxylate?
The IUPAC name of (2,4,6-trimethylphenyl) furan-3-carboxylate (CID 134061405) is (2,4,6-trimethylphenyl) furan-3-carboxylate.
What is the SMILES notation for (2,4,6-trimethylphenyl) furan-3-carboxylate?
The canonical SMILES for (2,4,6-trimethylphenyl) furan-3-carboxylate is Cc1cc(C)c(OC(=O)c2ccoc2)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) furan-3-carboxylate?
The InChIKey is FCDUMHVMRSTBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-9-6-10(2)13(11(3)7-9)17-14(15)12-4-5-16-8-12/h4-8H,1-3H3.
What are the key properties of (2,4,6-trimethylphenyl) furan-3-carboxylate?
(2,4,6-trimethylphenyl) furan-3-carboxylate has a molecular weight of 230.26 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) furan-3-carboxylate is sourced from PubChem (CID 134061405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).