4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoic acid

C19H19Br2NO5 — CID 10164000

IUPAC4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(NC(=O)CCC(=O)O)cc2Br)ccc1O
InChIInChI=1S/C19H19Br2NO5/c1-10(2)13-9-12(3-4-16(13)23)27-19-14(20)7-11(8-15(19)21)22-17(24)5-6-18(25)26/h3-4,7-10,23H,5-6H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyYWHRVGJEXWWYIP-UHFFFAOYSA-N
MW501.17 g/mol
LogP5.64
Rot. Bonds7

About 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoic acid

4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoic acid (PubChem CID 10164000) has the molecular formula C19H19Br2NO5 and a molecular weight of 501.17 g/mol. Its IUPAC name is 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoic acid
PubChem CID10164000
Molecular FormulaC19H19Br2NO5
Molecular Weight501.17 g/mol
Exact Mass498.96
IUPAC Name4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(NC(=O)CCC(=O)O)cc2Br)ccc1O
InChIInChI=1S/C19H19Br2NO5/c1-10(2)13-9-12(3-4-16(13)23)27-19-14(20)7-11(8-15(19)21)22-17(24)5-6-18(25)26/h3-4,7-10,23H,5-6H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyYWHRVGJEXWWYIP-UHFFFAOYSA-N
XLogP5.64
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.17
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoic 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 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoic acid (CID 10164000) is 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoic acid is CC(C)c1cc(Oc2c(Br)cc(NC(=O)CCC(=O)O)cc2Br)ccc1O.
What is the InChIKey of 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoic acid?
The InChIKey is YWHRVGJEXWWYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2NO5/c1-10(2)13-9-12(3-4-16(13)23)27-19-14(20)7-11(8-15(19)21)22-17(24)5-6-18(25)26/h3-4,7-10,23H,5-6H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoic acid?
4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoic acid has a molecular weight of 501.17 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 10164000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).