2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid

C25H22Br2O5 — CID 18386352

IUPAC2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid
SMILESCOc1cc(C(=O)c2ccccc2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C
InChIInChI=1S/C25H22Br2O5/c1-14(2)17-12-22(32-25-19(26)9-15(10-20(25)27)11-23(28)29)18(13-21(17)31-3)24(30)16-7-5-4-6-8-16/h4-10,12-14H,11H2,1-3H3,(H,28,29)
InChIKeyMGCWUVKZLHSFCJ-UHFFFAOYSA-N
MW562.25 g/mol
LogP6.99
Rot. Bonds8

About 2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid

2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid (PubChem CID 18386352) has the molecular formula C25H22Br2O5 and a molecular weight of 562.25 g/mol. Its IUPAC name is 2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid
PubChem CID18386352
Molecular FormulaC25H22Br2O5
Molecular Weight562.25 g/mol
Exact Mass559.98
IUPAC Name2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid
SMILESCOc1cc(C(=O)c2ccccc2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C
InChIInChI=1S/C25H22Br2O5/c1-14(2)17-12-22(32-25-19(26)9-15(10-20(25)27)11-23(28)29)18(13-21(17)31-3)24(30)16-7-5-4-6-8-16/h4-10,12-14H,11H2,1-3H3,(H,28,29)
InChIKeyMGCWUVKZLHSFCJ-UHFFFAOYSA-N
XLogP6.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.25
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid?
The IUPAC name of 2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid (CID 18386352) is 2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid.
What is the SMILES notation for 2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid?
The canonical SMILES for 2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid is COc1cc(C(=O)c2ccccc2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C.
What is the InChIKey of 2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid?
The InChIKey is MGCWUVKZLHSFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Br2O5/c1-14(2)17-12-22(32-25-19(26)9-15(10-20(25)27)11-23(28)29)18(13-21(17)31-3)24(30)16-7-5-4-6-8-16/h4-10,12-14H,11H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid?
2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid has a molecular weight of 562.25 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid is sourced from PubChem (CID 18386352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).