[4-(2,6-dibromobenzoyl)phenyl] cyclopropanecarboxylate

C17H12Br2O3 — CID 175357791

IUPAC[4-(2,6-dibromobenzoyl)phenyl] cyclopropanecarboxylate
SMILESO=C(c1ccc(OC(=O)C2CC2)cc1)c1c(Br)cccc1Br
InChIInChI=1S/C17H12Br2O3/c18-13-2-1-3-14(19)15(13)16(20)10-6-8-12(9-7-10)22-17(21)11-4-5-11/h1-3,6-9,11H,4-5H2
InChIKeyACGGMFTZDONAKO-UHFFFAOYSA-N
MW424.09 g/mol
LogP4.76
Rot. Bonds4

About [4-(2,6-dibromobenzoyl)phenyl] cyclopropanecarboxylate

[4-(2,6-dibromobenzoyl)phenyl] cyclopropanecarboxylate (PubChem CID 175357791) has the molecular formula C17H12Br2O3 and a molecular weight of 424.09 g/mol. Its IUPAC name is [4-(2,6-dibromobenzoyl)phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[4-(2,6-dibromobenzoyl)phenyl] cyclopropanecarboxylate
PubChem CID175357791
Molecular FormulaC17H12Br2O3
Molecular Weight424.09 g/mol
Exact Mass421.92
IUPAC Name[4-(2,6-dibromobenzoyl)phenyl] cyclopropanecarboxylate
SMILESO=C(c1ccc(OC(=O)C2CC2)cc1)c1c(Br)cccc1Br
InChIInChI=1S/C17H12Br2O3/c18-13-2-1-3-14(19)15(13)16(20)10-6-8-12(9-7-10)22-17(21)11-4-5-11/h1-3,6-9,11H,4-5H2
InChIKeyACGGMFTZDONAKO-UHFFFAOYSA-N
XLogP4.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.09
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(3,4-dibromobenzoyl)phenyl] cyclopropanecarboxylate
CID 175144147
[3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate
CID 91728177
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate
CID 144731542
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
(4-acetylphenyl) cyclobutanecarboxylate
CID 10536787
CID 89378295
CID 89378295
[4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate
CID 20724277
naphthalen-2-yl cyclopropanecarboxylate
CID 532295
[4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate
CID 163578474
[7-(cyclopropanecarbonyloxy)naphthalen-2-yl] cyclopropanecarboxylate
CID 21495442
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dibromobenzoyl)phenyl] cyclopropanecarboxylate?
The IUPAC name of [4-(2,6-dibromobenzoyl)phenyl] cyclopropanecarboxylate (CID 175357791) is [4-(2,6-dibromobenzoyl)phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [4-(2,6-dibromobenzoyl)phenyl] cyclopropanecarboxylate?
The canonical SMILES for [4-(2,6-dibromobenzoyl)phenyl] cyclopropanecarboxylate is O=C(c1ccc(OC(=O)C2CC2)cc1)c1c(Br)cccc1Br.
What is the InChIKey of [4-(2,6-dibromobenzoyl)phenyl] cyclopropanecarboxylate?
The InChIKey is ACGGMFTZDONAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2O3/c18-13-2-1-3-14(19)15(13)16(20)10-6-8-12(9-7-10)22-17(21)11-4-5-11/h1-3,6-9,11H,4-5H2.
What are the key properties of [4-(2,6-dibromobenzoyl)phenyl] cyclopropanecarboxylate?
[4-(2,6-dibromobenzoyl)phenyl] cyclopropanecarboxylate has a molecular weight of 424.09 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dibromobenzoyl)phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 175357791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).