2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid

C16H14BrNO5 — CID 19030095

IUPAC2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(Br)c1
InChIInChI=1S/C16H14BrNO5/c1-8-5-10(18-15(20)16(21)22)6-9(2)14(8)23-11-3-4-13(19)12(17)7-11/h3-7,19H,1-2H3,(H,18,20)(H,21,22)
InChIKeyVUXOKNNMFOXEGQ-UHFFFAOYSA-N
MW380.19 g/mol
LogP3.59
Rot. Bonds3

About 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid

2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid (PubChem CID 19030095) has the molecular formula C16H14BrNO5 and a molecular weight of 380.19 g/mol. Its IUPAC name is 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
PubChem CID19030095
Molecular FormulaC16H14BrNO5
Molecular Weight380.19 g/mol
Exact Mass379.01
IUPAC Name2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid
SMILESCc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(Br)c1
InChIInChI=1S/C16H14BrNO5/c1-8-5-10(18-15(20)16(21)22)6-9(2)14(8)23-11-3-4-13(19)12(17)7-11/h3-7,19H,1-2H3,(H,18,20)(H,21,22)
InChIKeyVUXOKNNMFOXEGQ-UHFFFAOYSA-N
XLogP3.59
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid (CID 19030095) is 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(Br)c1.
What is the InChIKey of 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid?
The InChIKey is VUXOKNNMFOXEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO5/c1-8-5-10(18-15(20)16(21)22)6-9(2)14(8)23-11-3-4-13(19)12(17)7-11/h3-7,19H,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid?
2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid has a molecular weight of 380.19 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-4-hydroxyphenoxy)-3,5-dimethylanilino]-2-oxoacetic acid is sourced from PubChem (CID 19030095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).