2-bromo-1-(5-chloro-4,6-dimethoxy-1-benzofuran-2-yl)ethanone

C12H10BrClO4 — CID 118070679

IUPAC2-bromo-1-(5-chloro-4,6-dimethoxy-1-benzofuran-2-yl)ethanone
SMILESCOc1cc2oc(C(=O)CBr)cc2c(OC)c1Cl
InChIInChI=1S/C12H10BrClO4/c1-16-10-4-8-6(12(17-2)11(10)14)3-9(18-8)7(15)5-13/h3-4H,5H2,1-2H3
InChIKeyPUYCPVVXNMAXBR-UHFFFAOYSA-N
MW333.57 g/mol
LogP3.68
Rot. Bonds4

About 2-bromo-1-(5-chloro-4,6-dimethoxy-1-benzofuran-2-yl)ethanone

2-bromo-1-(5-chloro-4,6-dimethoxy-1-benzofuran-2-yl)ethanone (PubChem CID 118070679) has the molecular formula C12H10BrClO4 and a molecular weight of 333.57 g/mol. Its IUPAC name is 2-bromo-1-(5-chloro-4,6-dimethoxy-1-benzofuran-2-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-chloro-4,6-dimethoxy-1-benzofuran-2-yl)ethanone
PubChem CID118070679
Molecular FormulaC12H10BrClO4
Molecular Weight333.57 g/mol
Exact Mass331.95
IUPAC Name2-bromo-1-(5-chloro-4,6-dimethoxy-1-benzofuran-2-yl)ethanone
SMILESCOc1cc2oc(C(=O)CBr)cc2c(OC)c1Cl
InChIInChI=1S/C12H10BrClO4/c1-16-10-4-8-6(12(17-2)11(10)14)3-9(18-8)7(15)5-13/h3-4H,5H2,1-2H3
InChIKeyPUYCPVVXNMAXBR-UHFFFAOYSA-N
XLogP3.68
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.57
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-5-methoxy-1-benzofuran-2-carboxylate
CID 14916652
1-(5-chloro-4,6-dimethyl-1-benzofuran-2-yl)propan-1-one
CID 65428022
2-bromo-1-(2-chloro-6-fluoro-3-methoxyphenyl)ethanone
CID 171007000
2-amino-1-(2-chloro-3-fluoro-5,6-dimethoxyphenyl)ethanone
CID 84706246
1-benzo[f][1]benzofuran-2-yl-2-bromoethanone
CID 165356298
2-bromo-1-(2-chloro-4-fluoro-6-methoxyphenyl)ethanone
CID 86690853
4-methoxy-6-methyl-1-benzofuran-2-carboxylic acid
CID 84673879
methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate
CID 171013994
1-(4-methoxy-1-benzofuran-2-yl)-2-methylsulfinylethanone
CID 53233010
2,6-dichloro-3,5-dimethoxybenzoyl chloride
CID 156633344
2,4-dichloro-3,5-dimethoxyphenol
CID 154103285
4-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 112529275

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-chloro-4,6-dimethoxy-1-benzofuran-2-yl)ethanone?
The IUPAC name of 2-bromo-1-(5-chloro-4,6-dimethoxy-1-benzofuran-2-yl)ethanone (CID 118070679) is 2-bromo-1-(5-chloro-4,6-dimethoxy-1-benzofuran-2-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-chloro-4,6-dimethoxy-1-benzofuran-2-yl)ethanone?
The canonical SMILES for 2-bromo-1-(5-chloro-4,6-dimethoxy-1-benzofuran-2-yl)ethanone is COc1cc2oc(C(=O)CBr)cc2c(OC)c1Cl.
What is the InChIKey of 2-bromo-1-(5-chloro-4,6-dimethoxy-1-benzofuran-2-yl)ethanone?
The InChIKey is PUYCPVVXNMAXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClO4/c1-16-10-4-8-6(12(17-2)11(10)14)3-9(18-8)7(15)5-13/h3-4H,5H2,1-2H3.
What are the key properties of 2-bromo-1-(5-chloro-4,6-dimethoxy-1-benzofuran-2-yl)ethanone?
2-bromo-1-(5-chloro-4,6-dimethoxy-1-benzofuran-2-yl)ethanone has a molecular weight of 333.57 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-chloro-4,6-dimethoxy-1-benzofuran-2-yl)ethanone is sourced from PubChem (CID 118070679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).