2-[3,5-dibromo-4-(4-hydroxy-3-phenylphenoxy)-N-[4-(trifluoromethyl)benzoyl]anilino]acetic acid

C28H18Br2F3NO5 — CID 46851641

IUPAC2-[3,5-dibromo-4-(4-hydroxy-3-phenylphenoxy)-N-[4-(trifluoromethyl)benzoyl]anilino]acetic acid
SMILESO=C(O)CN(C(=O)c1ccc(C(F)(F)F)cc1)c1cc(Br)c(Oc2ccc(O)c(-c3ccccc3)c2)c(Br)c1
InChIInChI=1S/C28H18Br2F3NO5/c29-22-12-19(34(15-25(36)37)27(38)17-6-8-18(9-7-17)28(31,32)33)13-23(30)26(22)39-20-10-11-24(35)21(14-20)16-4-2-1-3-5-16/h1-14,35H,15H2,(H,36,37)
InChIKeyZKMSNHURGMQGIV-UHFFFAOYSA-N
MW665.26 g/mol
LogP8.13
Rot. Bonds7

About 2-[3,5-dibromo-4-(4-hydroxy-3-phenylphenoxy)-N-[4-(trifluoromethyl)benzoyl]anilino]acetic acid

2-[3,5-dibromo-4-(4-hydroxy-3-phenylphenoxy)-N-[4-(trifluoromethyl)benzoyl]anilino]acetic acid (PubChem CID 46851641) has the molecular formula C28H18Br2F3NO5 and a molecular weight of 665.26 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-(4-hydroxy-3-phenylphenoxy)-N-[4-(trifluoromethyl)benzoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-(4-hydroxy-3-phenylphenoxy)-N-[4-(trifluoromethyl)benzoyl]anilino]acetic acid
PubChem CID46851641
Molecular FormulaC28H18Br2F3NO5
Molecular Weight665.26 g/mol
Exact Mass662.95
IUPAC Name2-[3,5-dibromo-4-(4-hydroxy-3-phenylphenoxy)-N-[4-(trifluoromethyl)benzoyl]anilino]acetic acid
SMILESO=C(O)CN(C(=O)c1ccc(C(F)(F)F)cc1)c1cc(Br)c(Oc2ccc(O)c(-c3ccccc3)c2)c(Br)c1
InChIInChI=1S/C28H18Br2F3NO5/c29-22-12-19(34(15-25(36)37)27(38)17-6-8-18(9-7-17)28(31,32)33)13-23(30)26(22)39-20-10-11-24(35)21(14-20)16-4-2-1-3-5-16/h1-14,35H,15H2,(H,36,37)
InChIKeyZKMSNHURGMQGIV-UHFFFAOYSA-N
XLogP8.13
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.26
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3,5-dibromo-4-(4-hydroxy-3-phenylphenoxy)-N-[4-(trifluoromethyl)benzoyl]anilino]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-[3,5-dibromo-4-(4-hydroxy-3-phenylphenoxy)-N-[4-(trifluoromethyl)benzoyl]anilino]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-(4-hydroxy-3-phenylphenoxy)-N-[4-(trifluoromethyl)benzoyl]anilino]acetic acid (CID 46851641) is 2-[3,5-dibromo-4-(4-hydroxy-3-phenylphenoxy)-N-[4-(trifluoromethyl)benzoyl]anilino]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-(4-hydroxy-3-phenylphenoxy)-N-[4-(trifluoromethyl)benzoyl]anilino]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-(4-hydroxy-3-phenylphenoxy)-N-[4-(trifluoromethyl)benzoyl]anilino]acetic acid is O=C(O)CN(C(=O)c1ccc(C(F)(F)F)cc1)c1cc(Br)c(Oc2ccc(O)c(-c3ccccc3)c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-(4-hydroxy-3-phenylphenoxy)-N-[4-(trifluoromethyl)benzoyl]anilino]acetic acid?
The InChIKey is ZKMSNHURGMQGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Br2F3NO5/c29-22-12-19(34(15-25(36)37)27(38)17-6-8-18(9-7-17)28(31,32)33)13-23(30)26(22)39-20-10-11-24(35)21(14-20)16-4-2-1-3-5-16/h1-14,35H,15H2,(H,36,37).
What are the key properties of 2-[3,5-dibromo-4-(4-hydroxy-3-phenylphenoxy)-N-[4-(trifluoromethyl)benzoyl]anilino]acetic acid?
2-[3,5-dibromo-4-(4-hydroxy-3-phenylphenoxy)-N-[4-(trifluoromethyl)benzoyl]anilino]acetic acid has a molecular weight of 665.26 g/mol, XLogP of 8.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-(4-hydroxy-3-phenylphenoxy)-N-[4-(trifluoromethyl)benzoyl]anilino]acetic acid is sourced from PubChem (CID 46851641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).