(3-acetyl-2-methyl-1-benzofuran-5-yl) 3-bromobenzoate

C18H13BrO4 — CID 1223275

IUPAC(3-acetyl-2-methyl-1-benzofuran-5-yl) 3-bromobenzoate
SMILESCC(=O)c1c(C)oc2ccc(OC(=O)c3cccc(Br)c3)cc12
InChIInChI=1S/C18H13BrO4/c1-10(20)17-11(2)22-16-7-6-14(9-15(16)17)23-18(21)12-4-3-5-13(19)8-12/h3-9H,1-2H3
InChIKeyIRGHBYQSQRLPLQ-UHFFFAOYSA-N
MW373.20 g/mol
LogP4.93
Rot. Bonds3

About (3-acetyl-2-methyl-1-benzofuran-5-yl) 3-bromobenzoate

(3-acetyl-2-methyl-1-benzofuran-5-yl) 3-bromobenzoate (PubChem CID 1223275) has the molecular formula C18H13BrO4 and a molecular weight of 373.20 g/mol. Its IUPAC name is (3-acetyl-2-methyl-1-benzofuran-5-yl) 3-bromobenzoate.

Molecular Properties

Compound Name(3-acetyl-2-methyl-1-benzofuran-5-yl) 3-bromobenzoate
PubChem CID1223275
Molecular FormulaC18H13BrO4
Molecular Weight373.20 g/mol
Exact Mass372.00
IUPAC Name(3-acetyl-2-methyl-1-benzofuran-5-yl) 3-bromobenzoate
SMILESCC(=O)c1c(C)oc2ccc(OC(=O)c3cccc(Br)c3)cc12
InChIInChI=1S/C18H13BrO4/c1-10(20)17-11(2)22-16-7-6-14(9-15(16)17)23-18(21)12-4-3-5-13(19)8-12/h3-9H,1-2H3
InChIKeyIRGHBYQSQRLPLQ-UHFFFAOYSA-N
XLogP4.93
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-tert-butylbenzoate
CID 4860782
(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate
CID 918876
[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl] 3-bromobenzoate
CID 3773744
(4-methoxycarbonylphenyl) 3-bromobenzoate
CID 2678010
5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 979577
(5-methoxy-2-methyl-1-benzofuran-3-yl)-phenylmethanone
CID 900013
(2-acetylphenyl) 3-bromobenzoate
CID 50850159
dibenzofuran-2-yl 3-chlorobenzoate
CID 3985789
[4-[[(3-bromobenzoyl)amino]carbamoyl]phenyl] 3-bromobenzoate
CID 1218977
[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 4729635
methyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate
CID 178077306
[3-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 6126384

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-2-methyl-1-benzofuran-5-yl) 3-bromobenzoate?
The IUPAC name of (3-acetyl-2-methyl-1-benzofuran-5-yl) 3-bromobenzoate (CID 1223275) is (3-acetyl-2-methyl-1-benzofuran-5-yl) 3-bromobenzoate.
What is the SMILES notation for (3-acetyl-2-methyl-1-benzofuran-5-yl) 3-bromobenzoate?
The canonical SMILES for (3-acetyl-2-methyl-1-benzofuran-5-yl) 3-bromobenzoate is CC(=O)c1c(C)oc2ccc(OC(=O)c3cccc(Br)c3)cc12.
What is the InChIKey of (3-acetyl-2-methyl-1-benzofuran-5-yl) 3-bromobenzoate?
The InChIKey is IRGHBYQSQRLPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO4/c1-10(20)17-11(2)22-16-7-6-14(9-15(16)17)23-18(21)12-4-3-5-13(19)8-12/h3-9H,1-2H3.
What are the key properties of (3-acetyl-2-methyl-1-benzofuran-5-yl) 3-bromobenzoate?
(3-acetyl-2-methyl-1-benzofuran-5-yl) 3-bromobenzoate has a molecular weight of 373.20 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-2-methyl-1-benzofuran-5-yl) 3-bromobenzoate is sourced from PubChem (CID 1223275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).