2-(N-[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]anilino)acetic acid

C24H21Br2NO5 — CID 69011131

IUPAC2-(N-[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]anilino)acetic acid
SMILESCc1cc(Oc2c(Br)cc(CC(=O)N(CC(=O)O)c3ccccc3)cc2Br)cc(C)c1O
InChIInChI=1S/C24H21Br2NO5/c1-14-8-18(9-15(2)23(14)31)32-24-19(25)10-16(11-20(24)26)12-21(28)27(13-22(29)30)17-6-4-3-5-7-17/h3-11,31H,12-13H2,1-2H3,(H,29,30)
InChIKeyJFTUSVNGHQHEPG-UHFFFAOYSA-N
MW563.24 g/mol
LogP5.99
Rot. Bonds7

About 2-(N-[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]anilino)acetic acid

2-(N-[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]anilino)acetic acid (PubChem CID 69011131) has the molecular formula C24H21Br2NO5 and a molecular weight of 563.24 g/mol. Its IUPAC name is 2-(N-[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(N-[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]anilino)acetic acid
PubChem CID69011131
Molecular FormulaC24H21Br2NO5
Molecular Weight563.24 g/mol
Exact Mass560.98
IUPAC Name2-(N-[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]anilino)acetic acid
SMILESCc1cc(Oc2c(Br)cc(CC(=O)N(CC(=O)O)c3ccccc3)cc2Br)cc(C)c1O
InChIInChI=1S/C24H21Br2NO5/c1-14-8-18(9-15(2)23(14)31)32-24-19(25)10-16(11-20(24)26)12-21(28)27(13-22(29)30)17-6-4-3-5-7-17/h3-11,31H,12-13H2,1-2H3,(H,29,30)
InChIKeyJFTUSVNGHQHEPG-UHFFFAOYSA-N
XLogP5.99
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.24
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]anilino)acetic acid?
The IUPAC name of 2-(N-[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]anilino)acetic acid (CID 69011131) is 2-(N-[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]anilino)acetic acid.
What is the SMILES notation for 2-(N-[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]anilino)acetic acid?
The canonical SMILES for 2-(N-[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]anilino)acetic acid is Cc1cc(Oc2c(Br)cc(CC(=O)N(CC(=O)O)c3ccccc3)cc2Br)cc(C)c1O.
What is the InChIKey of 2-(N-[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]anilino)acetic acid?
The InChIKey is JFTUSVNGHQHEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Br2NO5/c1-14-8-18(9-15(2)23(14)31)32-24-19(25)10-16(11-20(24)26)12-21(28)27(13-22(29)30)17-6-4-3-5-7-17/h3-11,31H,12-13H2,1-2H3,(H,29,30).
What are the key properties of 2-(N-[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]anilino)acetic acid?
2-(N-[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]anilino)acetic acid has a molecular weight of 563.24 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]anilino)acetic acid is sourced from PubChem (CID 69011131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).