3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid

C20H23Br2NO5 — CID 22255800

IUPAC3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid
SMILESCC(C)C(=O)O.CC(C)c1cc(Oc2c(Br)cc(C(N)=O)cc2Br)ccc1O
InChIInChI=1S/C16H15Br2NO3.C4H8O2/c1-8(2)11-7-10(3-4-14(11)20)22-15-12(17)5-9(16(19)21)6-13(15)18;1-3(2)4(5)6/h3-8,20H,1-2H3,(H2,19,21);3H,1-2H3,(H,5,6)
InChIKeyCJNIIXGPWXMKCI-UHFFFAOYSA-N
MW517.21 g/mol
LogP5.66
Rot. Bonds5

About 3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid

3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid (PubChem CID 22255800) has the molecular formula C20H23Br2NO5 and a molecular weight of 517.21 g/mol. Its IUPAC name is 3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid.

Molecular Properties

Compound Name3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid
PubChem CID22255800
Molecular FormulaC20H23Br2NO5
Molecular Weight517.21 g/mol
Exact Mass514.99
IUPAC Name3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid
SMILESCC(C)C(=O)O.CC(C)c1cc(Oc2c(Br)cc(C(N)=O)cc2Br)ccc1O
InChIInChI=1S/C16H15Br2NO3.C4H8O2/c1-8(2)11-7-10(3-4-14(11)20)22-15-12(17)5-9(16(19)21)6-13(15)18;1-3(2)4(5)6/h3-8,20H,1-2H3,(H2,19,21);3H,1-2H3,(H,5,6)
InChIKeyCJNIIXGPWXMKCI-UHFFFAOYSA-N
XLogP5.66
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.21
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid
CID 141025627
2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid
CID 10254384
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138
N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide
CID 127050521
3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid
CID 158126818
2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]-iodoamino]-4-hydroxybutanoic acid
CID 87656600
2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]ethylphosphonous acid
CID 68534585
4-(2,6-dimethylphenoxy)-2-propan-2-ylphenol
CID 90980737
4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenol
CID 25150421
2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid
CID 142928175
1-(3,5-dimethylphenyl)-3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]urea
CID 10112746
2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]-4-nitrobenzenesulfonamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid
CID 159837343

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid?
The IUPAC name of 3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid (CID 22255800) is 3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid.
What is the SMILES notation for 3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid?
The canonical SMILES for 3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid is CC(C)C(=O)O.CC(C)c1cc(Oc2c(Br)cc(C(N)=O)cc2Br)ccc1O.
What is the InChIKey of 3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid?
The InChIKey is CJNIIXGPWXMKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO3.C4H8O2/c1-8(2)11-7-10(3-4-14(11)20)22-15-12(17)5-9(16(19)21)6-13(15)18;1-3(2)4(5)6/h3-8,20H,1-2H3,(H2,19,21);3H,1-2H3,(H,5,6).
What are the key properties of 3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid?
3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid has a molecular weight of 517.21 g/mol, XLogP of 5.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid is sourced from PubChem (CID 22255800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).