ethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate

C28H19BrO5 — CID 4997487

IUPACethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2c1cc(OC(=O)c1ccccc1Br)c1ccccc12
InChIInChI=1S/C28H19BrO5/c1-2-32-28(31)24-21-16-23(33-27(30)20-14-8-9-15-22(20)29)18-12-6-7-13-19(18)26(21)34-25(24)17-10-4-3-5-11-17/h3-16H,2H2,1H3
InChIKeyGWDIXMVEWKQSJL-UHFFFAOYSA-N
MW515.36 g/mol
LogP7.41
Rot. Bonds5

About ethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate

ethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate (PubChem CID 4997487) has the molecular formula C28H19BrO5 and a molecular weight of 515.36 g/mol. Its IUPAC name is ethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate
PubChem CID4997487
Molecular FormulaC28H19BrO5
Molecular Weight515.36 g/mol
Exact Mass514.04
IUPAC Nameethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2c1cc(OC(=O)c1ccccc1Br)c1ccccc12
InChIInChI=1S/C28H19BrO5/c1-2-32-28(31)24-21-16-23(33-27(30)20-14-8-9-15-22(20)29)18-12-6-7-13-19(18)26(21)34-25(24)17-10-4-3-5-11-17/h3-16H,2H2,1H3
InChIKeyGWDIXMVEWKQSJL-UHFFFAOYSA-N
XLogP7.41
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.36
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(3-methoxybenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate
CID 4677422
ethyl 5-hydroxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate
CID 869250
ethyl 5-(benzenesulfonamido)-2-phenylbenzo[g][1]benzofuran-3-carboxylate
CID 1490255
(4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate
CID 1178206
ethyl 1,8-dioxo-3,6-diphenylpyrano[3,4-c]pyran-4-carboxylate
CID 24774597
ethyl 5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 678599
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide
CID 163156966
ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylbenzo[g]indole-3-carboxylate
CID 4190776
ethyl 4-hydroxy-5-methyl-2-phenylfuran-3-carboxylate
CID 117059608
ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate
CID 1038250
ethyl 5-hydroxy-2-phenyl-7-[3-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylate
CID 2715995

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate (CID 4997487) is ethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2c1cc(OC(=O)c1ccccc1Br)c1ccccc12.
What is the InChIKey of ethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate?
The InChIKey is GWDIXMVEWKQSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrO5/c1-2-32-28(31)24-21-16-23(33-27(30)20-14-8-9-15-22(20)29)18-12-6-7-13-19(18)26(21)34-25(24)17-10-4-3-5-11-17/h3-16H,2H2,1H3.
What are the key properties of ethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate?
ethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate has a molecular weight of 515.36 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 4997487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).