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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Related Compounds

methyl (2S)-2-[[2-[3,5-dibromo-4-(4-hydroxy-3,5-dimethylphenoxy)phenyl]acetyl]amino]-2-phenylacetate
CID 141081074
2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid
CID 91327145
ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid
CID 143661194
2-[N-[(4-hydroxy-3,5-dimethylphenyl)methyl]anilino]acetic acid
CID 65059194
2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid
CID 67534294
2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid
CID 67534269
2-[[3,5-dibromo-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid
CID 10368718
2-(3-chloro-N-(2-phenylacetyl)anilino)acetic acid
CID 28765730
2-[3,5-dibromo-4-[3-(4-chlorobenzoyl)-4-hydroxyphenoxy]-N-ethoxycarbonylanilino]acetic acid
CID 24956031
2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3-methylphenyl]acetic acid
CID 123385522
2-[4-(4-hydroxy-3-iodo-5-methylphenoxy)-3-iodo-5-methylphenyl]acetic acid
CID 71113040
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138

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).