2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromoanilino]propanoic acid

C29H23Br2NO5 — CID 46850973

IUPAC2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromoanilino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1ccccc1)c1cc(Br)c(Oc2ccc(O)c(Cc3ccccc3)c2)c(Br)c1
InChIInChI=1S/C29H23Br2NO5/c1-18(29(35)36)32(28(34)20-10-6-3-7-11-20)22-16-24(30)27(25(31)17-22)37-23-12-13-26(33)21(15-23)14-19-8-4-2-5-9-19/h2-13,15-18,33H,14H2,1H3,(H,35,36)
InChIKeyYWBLUEFDGFMGOI-UHFFFAOYSA-N
MW625.31 g/mol
LogP7.42
Rot. Bonds8

About 2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromoanilino]propanoic acid

2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromoanilino]propanoic acid (PubChem CID 46850973) has the molecular formula C29H23Br2NO5 and a molecular weight of 625.31 g/mol. Its IUPAC name is 2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromoanilino]propanoic acid.

Molecular Properties

Compound Name2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromoanilino]propanoic acid
PubChem CID46850973
Molecular FormulaC29H23Br2NO5
Molecular Weight625.31 g/mol
Exact Mass622.99
IUPAC Name2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromoanilino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1ccccc1)c1cc(Br)c(Oc2ccc(O)c(Cc3ccccc3)c2)c(Br)c1
InChIInChI=1S/C29H23Br2NO5/c1-18(29(35)36)32(28(34)20-10-6-3-7-11-20)22-16-24(30)27(25(31)17-22)37-23-12-13-26(33)21(15-23)14-19-8-4-2-5-9-19/h2-13,15-18,33H,14H2,1H3,(H,35,36)
InChIKeyYWBLUEFDGFMGOI-UHFFFAOYSA-N
XLogP7.42
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.31
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromoanilino]propanoic acid?
The IUPAC name of 2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromoanilino]propanoic acid (CID 46850973) is 2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromoanilino]propanoic acid.
What is the SMILES notation for 2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromoanilino]propanoic acid?
The canonical SMILES for 2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromoanilino]propanoic acid is CC(C(=O)O)N(C(=O)c1ccccc1)c1cc(Br)c(Oc2ccc(O)c(Cc3ccccc3)c2)c(Br)c1.
What is the InChIKey of 2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromoanilino]propanoic acid?
The InChIKey is YWBLUEFDGFMGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Br2NO5/c1-18(29(35)36)32(28(34)20-10-6-3-7-11-20)22-16-24(30)27(25(31)17-22)37-23-12-13-26(33)21(15-23)14-19-8-4-2-5-9-19/h2-13,15-18,33H,14H2,1H3,(H,35,36).
What are the key properties of 2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromoanilino]propanoic acid?
2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromoanilino]propanoic acid has a molecular weight of 625.31 g/mol, XLogP of 7.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromoanilino]propanoic acid is sourced from PubChem (CID 46850973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).