methyl 2-[4-(4-bromophenyl)phenyl]benzoate

C20H15BrO2 — CID 10570967

IUPACmethyl 2-[4-(4-bromophenyl)phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H15BrO2/c1-23-20(22)19-5-3-2-4-18(19)16-8-6-14(7-9-16)15-10-12-17(21)13-11-15/h2-13H,1H3
InChIKeyPYFSWHDVAVZUTG-UHFFFAOYSA-N
MW367.24 g/mol
LogP5.57
Rot. Bonds3

About methyl 2-[4-(4-bromophenyl)phenyl]benzoate

methyl 2-[4-(4-bromophenyl)phenyl]benzoate (PubChem CID 10570967) has the molecular formula C20H15BrO2 and a molecular weight of 367.24 g/mol. Its IUPAC name is methyl 2-[4-(4-bromophenyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-bromophenyl)phenyl]benzoate
PubChem CID10570967
Molecular FormulaC20H15BrO2
Molecular Weight367.24 g/mol
Exact Mass366.03
IUPAC Namemethyl 2-[4-(4-bromophenyl)phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H15BrO2/c1-23-20(22)19-5-3-2-4-18(19)16-8-6-14(7-9-16)15-10-12-17(21)13-11-15/h2-13H,1H3
InChIKeyPYFSWHDVAVZUTG-UHFFFAOYSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.24
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-bromophenyl)phenyl]benzoate?
The IUPAC name of methyl 2-[4-(4-bromophenyl)phenyl]benzoate (CID 10570967) is methyl 2-[4-(4-bromophenyl)phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-(4-bromophenyl)phenyl]benzoate?
The canonical SMILES for methyl 2-[4-(4-bromophenyl)phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 2-[4-(4-bromophenyl)phenyl]benzoate?
The InChIKey is PYFSWHDVAVZUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrO2/c1-23-20(22)19-5-3-2-4-18(19)16-8-6-14(7-9-16)15-10-12-17(21)13-11-15/h2-13H,1H3.
What are the key properties of methyl 2-[4-(4-bromophenyl)phenyl]benzoate?
methyl 2-[4-(4-bromophenyl)phenyl]benzoate has a molecular weight of 367.24 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-bromophenyl)phenyl]benzoate is sourced from PubChem (CID 10570967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).