1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea

C21H18Br2N2O2 — CID 56663547

IUPAC1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea
SMILESCc1ccc(N(Cc2cc(Br)cc(Br)c2O)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H18Br2N2O2/c1-14-7-9-18(10-8-14)25(21(27)24-17-5-3-2-4-6-17)13-15-11-16(22)12-19(23)20(15)26/h2-12,26H,13H2,1H3,(H,24,27)
InChIKeyFZXZJMKYNKNJQK-UHFFFAOYSA-N
MW490.20 g/mol
LogP6.46
Rot. Bonds4

About 1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea

1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea (PubChem CID 56663547) has the molecular formula C21H18Br2N2O2 and a molecular weight of 490.20 g/mol. Its IUPAC name is 1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea.

Molecular Properties

Compound Name1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea
PubChem CID56663547
Molecular FormulaC21H18Br2N2O2
Molecular Weight490.20 g/mol
Exact Mass487.97
IUPAC Name1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea
SMILESCc1ccc(N(Cc2cc(Br)cc(Br)c2O)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H18Br2N2O2/c1-14-7-9-18(10-8-14)25(21(27)24-17-5-3-2-4-6-17)13-15-11-16(22)12-19(23)20(15)26/h2-12,26H,13H2,1H3,(H,24,27)
InChIKeyFZXZJMKYNKNJQK-UHFFFAOYSA-N
XLogP6.46
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.20
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea?
The IUPAC name of 1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea (CID 56663547) is 1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea.
What is the SMILES notation for 1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea?
The canonical SMILES for 1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea is Cc1ccc(N(Cc2cc(Br)cc(Br)c2O)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea?
The InChIKey is FZXZJMKYNKNJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2N2O2/c1-14-7-9-18(10-8-14)25(21(27)24-17-5-3-2-4-6-17)13-15-11-16(22)12-19(23)20(15)26/h2-12,26H,13H2,1H3,(H,24,27).
What are the key properties of 1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea?
1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea has a molecular weight of 490.20 g/mol, XLogP of 6.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea is sourced from PubChem (CID 56663547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).