2-[4-[4-(4-bromophenoxy)benzoyl]phenyl]acetic acid

C21H15BrO4 — CID 11495248

IUPAC2-[4-[4-(4-bromophenoxy)benzoyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(=O)c2ccc(Oc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C21H15BrO4/c22-17-7-11-19(12-8-17)26-18-9-5-16(6-10-18)21(25)15-3-1-14(2-4-15)13-20(23)24/h1-12H,13H2,(H,23,24)
InChIKeyXVHMPUZJYISELN-UHFFFAOYSA-N
MW411.25 g/mol
LogP5.10
Rot. Bonds6

About 2-[4-[4-(4-bromophenoxy)benzoyl]phenyl]acetic acid

2-[4-[4-(4-bromophenoxy)benzoyl]phenyl]acetic acid (PubChem CID 11495248) has the molecular formula C21H15BrO4 and a molecular weight of 411.25 g/mol. Its IUPAC name is 2-[4-[4-(4-bromophenoxy)benzoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-bromophenoxy)benzoyl]phenyl]acetic acid
PubChem CID11495248
Molecular FormulaC21H15BrO4
Molecular Weight411.25 g/mol
Exact Mass410.02
IUPAC Name2-[4-[4-(4-bromophenoxy)benzoyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(=O)c2ccc(Oc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C21H15BrO4/c22-17-7-11-19(12-8-17)26-18-9-5-16(6-10-18)21(25)15-3-1-14(2-4-15)13-20(23)24/h1-12H,13H2,(H,23,24)
InChIKeyXVHMPUZJYISELN-UHFFFAOYSA-N
XLogP5.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.25
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-bromophenoxy)benzoyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-(4-bromophenoxy)benzoyl]phenyl]acetic acid (CID 11495248) is 2-[4-[4-(4-bromophenoxy)benzoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(4-bromophenoxy)benzoyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(4-bromophenoxy)benzoyl]phenyl]acetic acid is O=C(O)Cc1ccc(C(=O)c2ccc(Oc3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(4-bromophenoxy)benzoyl]phenyl]acetic acid?
The InChIKey is XVHMPUZJYISELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrO4/c22-17-7-11-19(12-8-17)26-18-9-5-16(6-10-18)21(25)15-3-1-14(2-4-15)13-20(23)24/h1-12H,13H2,(H,23,24).
What are the key properties of 2-[4-[4-(4-bromophenoxy)benzoyl]phenyl]acetic acid?
2-[4-[4-(4-bromophenoxy)benzoyl]phenyl]acetic acid has a molecular weight of 411.25 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-bromophenoxy)benzoyl]phenyl]acetic acid is sourced from PubChem (CID 11495248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).