(2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate

C17H13BrO3 — CID 7239384

IUPAC(2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2Br)oc2ccccc12
InChIInChI=1S/C17H13BrO3/c1-11-13-7-3-5-9-15(13)21-16(11)17(19)20-10-12-6-2-4-8-14(12)18/h2-9H,10H2,1H3
InChIKeyOVYXBHDIUMQLIL-UHFFFAOYSA-N
MW345.19 g/mol
LogP4.86
Rot. Bonds3

About (2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate

(2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7239384) has the molecular formula C17H13BrO3 and a molecular weight of 345.19 g/mol. Its IUPAC name is (2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate
PubChem CID7239384
Molecular FormulaC17H13BrO3
Molecular Weight345.19 g/mol
Exact Mass344.00
IUPAC Name(2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2Br)oc2ccccc12
InChIInChI=1S/C17H13BrO3/c1-11-13-7-3-5-9-15(13)21-16(11)17(19)20-10-12-6-2-4-8-14(12)18/h2-9H,10H2,1H3
InChIKeyOVYXBHDIUMQLIL-UHFFFAOYSA-N
XLogP4.86
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
butyl 3-methyl-1-benzofuran-2-carboxylate
CID 78915206
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420
(3-oxobenzo[f]chromen-1-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3918011
[2-(2-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653255
ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium
CID 3143037
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3-methyl-1-benzofuran-2-carboxylate
CID 55730273
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292194
[2-oxo-2-(propylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666973
(1-ethylpiperidin-1-ium-1-yl)methyl 3-methyl-1-benzofuran-2-carboxylate iodide
CID 44655993
2-piperidin-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate
CID 649473

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate (CID 7239384) is (2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCc2ccccc2Br)oc2ccccc12.
What is the InChIKey of (2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is OVYXBHDIUMQLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO3/c1-11-13-7-3-5-9-15(13)21-16(11)17(19)20-10-12-6-2-4-8-14(12)18/h2-9H,10H2,1H3.
What are the key properties of (2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate?
(2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 345.19 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7239384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).