1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea

C20H16BrFN2O2 — CID 53357475

IUPAC1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea
SMILESO=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccc(F)cc1
InChIInChI=1S/C20H16BrFN2O2/c21-15-6-11-19(25)14(12-15)13-24(18-9-7-16(22)8-10-18)20(26)23-17-4-2-1-3-5-17/h1-12,25H,13H2,(H,23,26)
InChIKeyIDBXTEOAGAQZPK-UHFFFAOYSA-N
MW415.26 g/mol
LogP5.53
Rot. Bonds4

About 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea

1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea (PubChem CID 53357475) has the molecular formula C20H16BrFN2O2 and a molecular weight of 415.26 g/mol. Its IUPAC name is 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea.

Molecular Properties

Compound Name1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea
PubChem CID53357475
Molecular FormulaC20H16BrFN2O2
Molecular Weight415.26 g/mol
Exact Mass414.04
IUPAC Name1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea
SMILESO=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccc(F)cc1
InChIInChI=1S/C20H16BrFN2O2/c21-15-6-11-19(25)14(12-15)13-24(18-9-7-16(22)8-10-18)20(26)23-17-4-2-1-3-5-17/h1-12,25H,13H2,(H,23,26)
InChIKeyIDBXTEOAGAQZPK-UHFFFAOYSA-N
XLogP5.53
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.26
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea 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 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea?
The IUPAC name of 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea (CID 53357475) is 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea.
What is the SMILES notation for 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea?
The canonical SMILES for 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea is O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccc(F)cc1.
What is the InChIKey of 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea?
The InChIKey is IDBXTEOAGAQZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O2/c21-15-6-11-19(25)14(12-15)13-24(18-9-7-16(22)8-10-18)20(26)23-17-4-2-1-3-5-17/h1-12,25H,13H2,(H,23,26).
What are the key properties of 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea?
1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea has a molecular weight of 415.26 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-fluorophenyl)-3-phenylurea is sourced from PubChem (CID 53357475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).