methyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate

C12H10Cl2O3 — CID 11701778

IUPACmethyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cc(CCl)cc2cc(CCl)oc12
InChIInChI=1S/C12H10Cl2O3/c1-16-12(15)10-3-7(5-13)2-8-4-9(6-14)17-11(8)10/h2-4H,5-6H2,1H3
InChIKeyPXFFFTCZWBDDQI-UHFFFAOYSA-N
MW273.12 g/mol
LogP3.70
Rot. Bonds3

About methyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate

methyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate (PubChem CID 11701778) has the molecular formula C12H10Cl2O3 and a molecular weight of 273.12 g/mol. Its IUPAC name is methyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate
PubChem CID11701778
Molecular FormulaC12H10Cl2O3
Molecular Weight273.12 g/mol
Exact Mass272.00
IUPAC Namemethyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cc(CCl)cc2cc(CCl)oc12
InChIInChI=1S/C12H10Cl2O3/c1-16-12(15)10-3-7(5-13)2-8-4-9(6-14)17-11(8)10/h2-4H,5-6H2,1H3
InChIKeyPXFFFTCZWBDDQI-UHFFFAOYSA-N
XLogP3.70
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate
CID 171020674
methyl 5-chloro-2-methyl-1-benzofuran-7-carboxylate
CID 15832151
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
methyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 131319566
methyl 4-(chloromethyl)-5-methylfuran-2-carboxylate
CID 914782
methyl 2-[(1S)-1-aminoethyl]-5-chloro-1-benzofuran-7-carboxylate
CID 164866482
methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate
CID 122364093
methyl 2-chloro-5-propanoylfuran-3-carboxylate
CID 163465089
methyl 2-(aminomethyl)-5,6-difluoro-1-benzofuran-7-carboxylate
CID 164866385
methyl 3-bromo-5-(chloromethyl)-2-(difluoromethoxy)benzoate
CID 171024106
methyl 5-chloro-2-[(2H-[1,3]thiazolo[5,4-c]pyridine-1-carbonylamino)methyl]-1-benzofuran-7-carboxylate
CID 174222344
methyl 5-methyl-2-[(1-oxo-2,7-naphthyridin-2-yl)methyl]-1-benzofuran-7-carboxylate
CID 164866719

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate (CID 11701778) is methyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate is COC(=O)c1cc(CCl)cc2cc(CCl)oc12.
What is the InChIKey of methyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate?
The InChIKey is PXFFFTCZWBDDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O3/c1-16-12(15)10-3-7(5-13)2-8-4-9(6-14)17-11(8)10/h2-4H,5-6H2,1H3.
What are the key properties of methyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate?
methyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate has a molecular weight of 273.12 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate is sourced from PubChem (CID 11701778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).