(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'}

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Related Compounds

(2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate
CID 8915383
triphenylen-2-yl furan-3-carboxylate;hydrochloride
CID 142787699
(2-acetyl-4,6-dimethylphenyl) 4-methylbenzoate
CID 13190826
(2-methoxy-4-methoxycarbonylphenyl) furan-3-carboxylate
CID 31849790
furan-3-yl-(5-methylfuran-3-yl)methanone
CID 114971729
(4-cyano-2,6-dimethylphenyl) 4-methylbenzoate
CID 129452062
(2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate
CID 8915402
[4-[(E)-hydroxyiminomethyl]-2,6-dimethylphenyl] 3-methylbenzoate
CID 129451063
cyclohexa-1,3-dien-1-yl furan-3-carboxylate
CID 67153177
(3-methylcyclobutyl) furan-3-carboxylate
CID 130683637
(2-methyl-1,3-dioxolan-2-yl) furan-3-carboxylate
CID 175248298
ethane;1-(furan-3-yl)ethanone;methane
CID 145092753

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).