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

C20H15Br3N2O2 — CID 56663546

IUPAC1-(2-bromophenyl)-1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccccc1Br
InChIInChI=1S/C20H15Br3N2O2/c21-14-10-13(19(26)17(23)11-14)12-25(18-9-5-4-8-16(18)22)20(27)24-15-6-2-1-3-7-15/h1-11,26H,12H2,(H,24,27)
InChIKeyHKWYVLAKQATJSJ-UHFFFAOYSA-N
MW555.06 g/mol
LogP6.92
Rot. Bonds4

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

1-(2-bromophenyl)-1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-3-phenylurea (PubChem CID 56663546) has the molecular formula C20H15Br3N2O2 and a molecular weight of 555.06 g/mol. Its IUPAC name is 1-(2-bromophenyl)-1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-(2-bromophenyl)-1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-3-phenylurea
PubChem CID56663546
Molecular FormulaC20H15Br3N2O2
Molecular Weight555.06 g/mol
Exact Mass551.87
IUPAC Name1-(2-bromophenyl)-1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccccc1Br
InChIInChI=1S/C20H15Br3N2O2/c21-14-10-13(19(26)17(23)11-14)12-25(18-9-5-4-8-16(18)22)20(27)24-15-6-2-1-3-7-15/h1-11,26H,12H2,(H,24,27)
InChIKeyHKWYVLAKQATJSJ-UHFFFAOYSA-N
XLogP6.92
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.06
LogP ≤ 56.92
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-(2-bromophenyl)-1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-3-phenylurea?
The IUPAC name of 1-(2-bromophenyl)-1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-3-phenylurea (CID 56663546) is 1-(2-bromophenyl)-1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-3-phenylurea.
What is the SMILES notation for 1-(2-bromophenyl)-1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-3-phenylurea?
The canonical SMILES for 1-(2-bromophenyl)-1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-3-phenylurea is O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-3-phenylurea?
The InChIKey is HKWYVLAKQATJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br3N2O2/c21-14-10-13(19(26)17(23)11-14)12-25(18-9-5-4-8-16(18)22)20(27)24-15-6-2-1-3-7-15/h1-11,26H,12H2,(H,24,27).
What are the key properties of 1-(2-bromophenyl)-1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-3-phenylurea?
1-(2-bromophenyl)-1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-3-phenylurea has a molecular weight of 555.06 g/mol, XLogP of 6.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-3-phenylurea is sourced from PubChem (CID 56663546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).