(2,3,6-trimethylphenyl) 2,3-dihydro-1-benzofuran-2-carboxylate

C18H18O3 — CID 85460622

IUPAC(2,3,6-trimethylphenyl) 2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCc1ccc(C)c(OC(=O)C2Cc3ccccc3O2)c1C
InChIInChI=1S/C18H18O3/c1-11-8-9-12(2)17(13(11)3)21-18(19)16-10-14-6-4-5-7-15(14)20-16/h4-9,16H,10H2,1-3H3
InChIKeySPEGOSIPCGIVNU-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.52
Rot. Bonds2

About (2,3,6-trimethylphenyl) 2,3-dihydro-1-benzofuran-2-carboxylate

(2,3,6-trimethylphenyl) 2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 85460622) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID85460622
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(2,3,6-trimethylphenyl) 2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCc1ccc(C)c(OC(=O)C2Cc3ccccc3O2)c1C
InChIInChI=1S/C18H18O3/c1-11-8-9-12(2)17(13(11)3)21-18(19)16-10-14-6-4-5-7-15(14)20-16/h4-9,16H,10H2,1-3H3
InChIKeySPEGOSIPCGIVNU-UHFFFAOYSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,3,6-trimethylphenyl) 2,3-dihydro-1-benzofuran-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2,3-dihydro-1-benzofuran-2-yl-(2,4-dimethylphenyl)methanone
CID 43337896
2-chloro-1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]ethanone
CID 93494296
2-chloro-1-(2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 45080935
(2-benzylphenyl) (2R)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 36664572
(2-bromo-3-pyridinyl) 2,3-dihydro-1-benzofuran-2-carboxylate
CID 60581727
N-(3-hydroxy-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 64794939
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (2R)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 37005499
(2S)-N-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8872415
methyl 2,3-dihydro-1-benzofuran-2-carboxylate;methyl 2-methyl-3H-1-benzofuran-2-carboxylate
CID 160696115
N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47127876
2,3-dihydro-1-benzofuran-2-yl(piperidin-1-yl)methanone
CID 2842480
(Z)-2-(2,3-dihydro-1-benzofuran-2-yl)but-2-enamide
CID 90190601

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of (2,3,6-trimethylphenyl) 2,3-dihydro-1-benzofuran-2-carboxylate (CID 85460622) is (2,3,6-trimethylphenyl) 2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for (2,3,6-trimethylphenyl) 2,3-dihydro-1-benzofuran-2-carboxylate is Cc1ccc(C)c(OC(=O)C2Cc3ccccc3O2)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is SPEGOSIPCGIVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-11-8-9-12(2)17(13(11)3)21-18(19)16-10-14-6-4-5-7-15(14)20-16/h4-9,16H,10H2,1-3H3.
What are the key properties of (2,3,6-trimethylphenyl) 2,3-dihydro-1-benzofuran-2-carboxylate?
(2,3,6-trimethylphenyl) 2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 85460622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).