[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate

C22H17BrO4 — CID 18275085

IUPAC[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(COC(=O)c1ccc(CO)cc1)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H17BrO4/c23-20-11-9-17(10-12-20)16-5-7-18(8-6-16)21(25)14-27-22(26)19-3-1-15(13-24)2-4-19/h1-12,24H,13-14H2
InChIKeyXQDKENBKBFWJAA-UHFFFAOYSA-N
MW425.28 g/mol
LogP4.65
Rot. Bonds6

About [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 18275085) has the molecular formula C22H17BrO4 and a molecular weight of 425.28 g/mol. Its IUPAC name is [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID18275085
Molecular FormulaC22H17BrO4
Molecular Weight425.28 g/mol
Exact Mass424.03
IUPAC Name[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(COC(=O)c1ccc(CO)cc1)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H17BrO4/c23-20-11-9-17(10-12-20)16-5-7-18(8-6-16)21(25)14-27-22(26)19-3-1-15(13-24)2-4-19/h1-12,24H,13-14H2
InChIKeyXQDKENBKBFWJAA-UHFFFAOYSA-N
XLogP4.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
[2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 18276849
[2-(4-bromophenyl)-2-oxoethyl] 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 1277161
[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 902784
1-[4-(4-bromophenyl)phenyl]-2-hydroxyethanone
CID 123191704
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2537878
prop-2-enyl 4-(4-bromophenyl)benzoate
CID 67763944
bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate
CID 2728564
propyl 4-(4-bromophenyl)benzoate
CID 54182451
bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate
CID 3112620
[2-(4-bromophenyl)-2-oxoethyl] 3-fluorobenzoate
CID 19132570
phenacyl 4-[(4-bromobenzoyl)amino]benzoate
CID 2265866

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 18275085) is [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate is O=C(COC(=O)c1ccc(CO)cc1)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is XQDKENBKBFWJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrO4/c23-20-11-9-17(10-12-20)16-5-7-18(8-6-16)21(25)14-27-22(26)19-3-1-15(13-24)2-4-19/h1-12,24H,13-14H2.
What are the key properties of [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 425.28 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 18275085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).