methyl 2-[5-(bromomethyl)-3-chloro-1-benzofuran-2-yl]benzoate

C17H12BrClO3 — CID 19022771

IUPACmethyl 2-[5-(bromomethyl)-3-chloro-1-benzofuran-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1oc2ccc(CBr)cc2c1Cl
InChIInChI=1S/C17H12BrClO3/c1-21-17(20)12-5-3-2-4-11(12)16-15(19)13-8-10(9-18)6-7-14(13)22-16/h2-8H,9H2,1H3
InChIKeyFGOPUPVVKRYWGI-UHFFFAOYSA-N
MW379.64 g/mol
LogP5.43
Rot. Bonds3

About methyl 2-[5-(bromomethyl)-3-chloro-1-benzofuran-2-yl]benzoate

methyl 2-[5-(bromomethyl)-3-chloro-1-benzofuran-2-yl]benzoate (PubChem CID 19022771) has the molecular formula C17H12BrClO3 and a molecular weight of 379.64 g/mol. Its IUPAC name is methyl 2-[5-(bromomethyl)-3-chloro-1-benzofuran-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-(bromomethyl)-3-chloro-1-benzofuran-2-yl]benzoate
PubChem CID19022771
Molecular FormulaC17H12BrClO3
Molecular Weight379.64 g/mol
Exact Mass377.97
IUPAC Namemethyl 2-[5-(bromomethyl)-3-chloro-1-benzofuran-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1oc2ccc(CBr)cc2c1Cl
InChIInChI=1S/C17H12BrClO3/c1-21-17(20)12-5-3-2-4-11(12)16-15(19)13-8-10(9-18)6-7-14(13)22-16/h2-8H,9H2,1H3
InChIKeyFGOPUPVVKRYWGI-UHFFFAOYSA-N
XLogP5.43
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.64
LogP ≤ 55.43
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 2-[5-(bromomethyl)-3-chloro-2-benzofuran-1-yl]benzoate
CID 57187661
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate
CID 42631900
methyl 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoate
CID 57025261
methyl 4-(bromomethyl)-2-[2-(trifluoromethyl)phenyl]benzoate
CID 23436459
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
methyl 5-(bromomethyl)-2-methylbenzoate
CID 86212244
methyl 2-(5-acetylfuran-2-yl)benzoate
CID 16649203
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate
CID 122364093
methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate
CID 171013994
methyl 5-(bromomethyl)-2-chloro-3-methylbenzoate
CID 154726961

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(bromomethyl)-3-chloro-1-benzofuran-2-yl]benzoate?
The IUPAC name of methyl 2-[5-(bromomethyl)-3-chloro-1-benzofuran-2-yl]benzoate (CID 19022771) is methyl 2-[5-(bromomethyl)-3-chloro-1-benzofuran-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-(bromomethyl)-3-chloro-1-benzofuran-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-(bromomethyl)-3-chloro-1-benzofuran-2-yl]benzoate is COC(=O)c1ccccc1-c1oc2ccc(CBr)cc2c1Cl.
What is the InChIKey of methyl 2-[5-(bromomethyl)-3-chloro-1-benzofuran-2-yl]benzoate?
The InChIKey is FGOPUPVVKRYWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClO3/c1-21-17(20)12-5-3-2-4-11(12)16-15(19)13-8-10(9-18)6-7-14(13)22-16/h2-8H,9H2,1H3.
What are the key properties of methyl 2-[5-(bromomethyl)-3-chloro-1-benzofuran-2-yl]benzoate?
methyl 2-[5-(bromomethyl)-3-chloro-1-benzofuran-2-yl]benzoate has a molecular weight of 379.64 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(bromomethyl)-3-chloro-1-benzofuran-2-yl]benzoate is sourced from PubChem (CID 19022771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).