methyl 5-bromo-7-tert-butyl-2,3-dihydro-1-benzofuran-3-carboxylate

C14H17BrO3 — CID 59268315

IUPACmethyl 5-bromo-7-tert-butyl-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1COc2c1cc(Br)cc2C(C)(C)C
InChIInChI=1S/C14H17BrO3/c1-14(2,3)11-6-8(15)5-9-10(13(16)17-4)7-18-12(9)11/h5-6,10H,7H2,1-4H3
InChIKeyPSCYVRJPHRVKSN-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.40
Rot. Bonds1

About methyl 5-bromo-7-tert-butyl-2,3-dihydro-1-benzofuran-3-carboxylate

methyl 5-bromo-7-tert-butyl-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 59268315) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is methyl 5-bromo-7-tert-butyl-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-7-tert-butyl-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID59268315
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Namemethyl 5-bromo-7-tert-butyl-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1COc2c1cc(Br)cc2C(C)(C)C
InChIInChI=1S/C14H17BrO3/c1-14(2,3)11-6-8(15)5-9-10(13(16)17-4)7-18-12(9)11/h5-6,10H,7H2,1-4H3
InChIKeyPSCYVRJPHRVKSN-UHFFFAOYSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 5-bromo-7-tert-butyl-2,3-dihydro-1-benzofuran-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 methyl 5-bromo-7-tert-butyl-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 5-bromo-7-tert-butyl-2,3-dihydro-1-benzofuran-3-carboxylate (CID 59268315) is methyl 5-bromo-7-tert-butyl-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-7-tert-butyl-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 5-bromo-7-tert-butyl-2,3-dihydro-1-benzofuran-3-carboxylate is COC(=O)C1COc2c1cc(Br)cc2C(C)(C)C.
What is the InChIKey of methyl 5-bromo-7-tert-butyl-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is PSCYVRJPHRVKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-14(2,3)11-6-8(15)5-9-10(13(16)17-4)7-18-12(9)11/h5-6,10H,7H2,1-4H3.
What are the key properties of methyl 5-bromo-7-tert-butyl-2,3-dihydro-1-benzofuran-3-carboxylate?
methyl 5-bromo-7-tert-butyl-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 313.19 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-7-tert-butyl-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 59268315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).