[2-(4-bromophenyl)-2-oxoethyl] 3-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenyl]benzoate

C30H20Br2O6 — CID 5129767

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 3-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
SMILESO=C(COC(=O)c1ccc(-c2cccc(C(=O)OCC(=O)c3ccc(Br)cc3)c2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C30H20Br2O6/c31-25-12-8-20(9-13-25)27(33)17-37-29(35)22-6-4-19(5-7-22)23-2-1-3-24(16-23)30(36)38-18-28(34)21-10-14-26(32)15-11-21/h1-16H,17-18H2
InChIKeyOQYRYRYWUKMALT-UHFFFAOYSA-N
MW636.29 g/mol
LogP6.96
Rot. Bonds9

About [2-(4-bromophenyl)-2-oxoethyl] 3-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenyl]benzoate

[2-(4-bromophenyl)-2-oxoethyl] 3-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenyl]benzoate (PubChem CID 5129767) has the molecular formula C30H20Br2O6 and a molecular weight of 636.29 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 3-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenyl]benzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 3-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
PubChem CID5129767
Molecular FormulaC30H20Br2O6
Molecular Weight636.29 g/mol
Exact Mass633.96
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 3-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
SMILESO=C(COC(=O)c1ccc(-c2cccc(C(=O)OCC(=O)c3ccc(Br)cc3)c2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C30H20Br2O6/c31-25-12-8-20(9-13-25)27(33)17-37-29(35)22-6-4-19(5-7-22)23-2-1-3-24(16-23)30(36)38-18-28(34)21-10-14-26(32)15-11-21/h1-16H,17-18H2
InChIKeyOQYRYRYWUKMALT-UHFFFAOYSA-N
XLogP6.96
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.29
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenyl]benzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenyl]benzoate (CID 5129767) is [2-(4-bromophenyl)-2-oxoethyl] 3-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenyl]benzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 3-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenyl]benzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 3-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenyl]benzoate is O=C(COC(=O)c1ccc(-c2cccc(C(=O)OCC(=O)c3ccc(Br)cc3)c2)cc1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 3-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenyl]benzoate?
The InChIKey is OQYRYRYWUKMALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Br2O6/c31-25-12-8-20(9-13-25)27(33)17-37-29(35)22-6-4-19(5-7-22)23-2-1-3-24(16-23)30(36)38-18-28(34)21-10-14-26(32)15-11-21/h1-16H,17-18H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 3-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenyl]benzoate?
[2-(4-bromophenyl)-2-oxoethyl] 3-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenyl]benzoate has a molecular weight of 636.29 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 3-[4-[2-(4-bromophenyl)-2-oxoethoxy]carbonylphenyl]benzoate is sourced from PubChem (CID 5129767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).