1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea

C31H30Br2F2N4O7 — CID 157156775

IUPAC1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cc(Br)cc(F)c2O)cc(OC)c1OC.Cc1cccc(C)c1NC(=O)Nc1cc(Br)cc(F)c1O
InChIInChI=1S/C16H16BrFN2O5.C15H14BrFN2O2/c1-23-12-6-9(7-13(24-2)15(12)25-3)19-16(22)20-11-5-8(17)4-10(18)14(11)21;1-8-4-3-5-9(2)13(8)19-15(21)18-12-7-10(16)6-11(17)14(12)20/h4-7,21H,1-3H3,(H2,19,20,22);3-7,20H,1-2H3,(H2,18,19,21)
InChIKeyALXAXCSWEXSYSG-UHFFFAOYSA-N
MW768.41 g/mol
LogP8.52
Rot. Bonds7

About 1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea

1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 157156775) has the molecular formula C31H30Br2F2N4O7 and a molecular weight of 768.41 g/mol. Its IUPAC name is 1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID157156775
Molecular FormulaC31H30Br2F2N4O7
Molecular Weight768.41 g/mol
Exact Mass766.04
IUPAC Name1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cc(Br)cc(F)c2O)cc(OC)c1OC.Cc1cccc(C)c1NC(=O)Nc1cc(Br)cc(F)c1O
InChIInChI=1S/C16H16BrFN2O5.C15H14BrFN2O2/c1-23-12-6-9(7-13(24-2)15(12)25-3)19-16(22)20-11-5-8(17)4-10(18)14(11)21;1-8-4-3-5-9(2)13(8)19-15(21)18-12-7-10(16)6-11(17)14(12)20/h4-7,21H,1-3H3,(H2,19,20,22);3-7,20H,1-2H3,(H2,18,19,21)
InChIKeyALXAXCSWEXSYSG-UHFFFAOYSA-N
XLogP8.52
TPSA150.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.41
LogP ≤ 58.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea 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-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea (CID 157156775) is 1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nc2cc(Br)cc(F)c2O)cc(OC)c1OC.Cc1cccc(C)c1NC(=O)Nc1cc(Br)cc(F)c1O.
What is the InChIKey of 1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is ALXAXCSWEXSYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O5.C15H14BrFN2O2/c1-23-12-6-9(7-13(24-2)15(12)25-3)19-16(22)20-11-5-8(17)4-10(18)14(11)21;1-8-4-3-5-9(2)13(8)19-15(21)18-12-7-10(16)6-11(17)14(12)20/h4-7,21H,1-3H3,(H2,19,20,22);3-7,20H,1-2H3,(H2,18,19,21).
What are the key properties of 1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 768.41 g/mol, XLogP of 8.52, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 157156775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).