2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid

C22H25Br2NO5 — CID 142928175

IUPAC2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid
SMILESCCCC(C)(C(=O)O)C(=O)Nc1cc(Br)c(Oc2ccc(O)c(C(C)C)c2)c(Br)c1
InChIInChI=1S/C22H25Br2NO5/c1-5-8-22(4,21(28)29)20(27)25-13-9-16(23)19(17(24)10-13)30-14-6-7-18(26)15(11-14)12(2)3/h6-7,9-12,26H,5,8H2,1-4H3,(H,25,27)(H,28,29)
InChIKeyLDHSNLGKOPAPPZ-UHFFFAOYSA-N
MW543.25 g/mol
LogP6.66
Rot. Bonds8

About 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid

2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid (PubChem CID 142928175) has the molecular formula C22H25Br2NO5 and a molecular weight of 543.25 g/mol. Its IUPAC name is 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid
PubChem CID142928175
Molecular FormulaC22H25Br2NO5
Molecular Weight543.25 g/mol
Exact Mass541.01
IUPAC Name2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid
SMILESCCCC(C)(C(=O)O)C(=O)Nc1cc(Br)c(Oc2ccc(O)c(C(C)C)c2)c(Br)c1
InChIInChI=1S/C22H25Br2NO5/c1-5-8-22(4,21(28)29)20(27)25-13-9-16(23)19(17(24)10-13)30-14-6-7-18(26)15(11-14)12(2)3/h6-7,9-12,26H,5,8H2,1-4H3,(H,25,27)(H,28,29)
InChIKeyLDHSNLGKOPAPPZ-UHFFFAOYSA-N
XLogP6.66
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.25
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic 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 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid?
The IUPAC name of 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid (CID 142928175) is 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid?
The canonical SMILES for 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid is CCCC(C)(C(=O)O)C(=O)Nc1cc(Br)c(Oc2ccc(O)c(C(C)C)c2)c(Br)c1.
What is the InChIKey of 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid?
The InChIKey is LDHSNLGKOPAPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Br2NO5/c1-5-8-22(4,21(28)29)20(27)25-13-9-16(23)19(17(24)10-13)30-14-6-7-18(26)15(11-14)12(2)3/h6-7,9-12,26H,5,8H2,1-4H3,(H,25,27)(H,28,29).
What are the key properties of 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid?
2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid has a molecular weight of 543.25 g/mol, XLogP of 6.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid is sourced from PubChem (CID 142928175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).