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

C20H16Br2N2O2 — CID 56676857

IUPAC1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-bromophenyl)-3-phenylurea
SMILESO=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccccc1Br
InChIInChI=1S/C20H16Br2N2O2/c21-15-10-11-19(25)14(12-15)13-24(18-9-5-4-8-17(18)22)20(26)23-16-6-2-1-3-7-16/h1-12,25H,13H2,(H,23,26)
InChIKeyGJKSWAIOKCQQAX-UHFFFAOYSA-N
MW476.17 g/mol
LogP6.16
Rot. Bonds4

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

1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-bromophenyl)-3-phenylurea (PubChem CID 56676857) has the molecular formula C20H16Br2N2O2 and a molecular weight of 476.17 g/mol. Its IUPAC name is 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-bromophenyl)-3-phenylurea.

Molecular Properties

Compound Name1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-bromophenyl)-3-phenylurea
PubChem CID56676857
Molecular FormulaC20H16Br2N2O2
Molecular Weight476.17 g/mol
Exact Mass473.96
IUPAC Name1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-bromophenyl)-3-phenylurea
SMILESO=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccccc1Br
InChIInChI=1S/C20H16Br2N2O2/c21-15-10-11-19(25)14(12-15)13-24(18-9-5-4-8-17(18)22)20(26)23-16-6-2-1-3-7-16/h1-12,25H,13H2,(H,23,26)
InChIKeyGJKSWAIOKCQQAX-UHFFFAOYSA-N
XLogP6.16
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.17
LogP ≤ 56.16
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-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-bromophenyl)-3-phenylurea?
The IUPAC name of 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-bromophenyl)-3-phenylurea (CID 56676857) is 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-bromophenyl)-3-phenylurea.
What is the SMILES notation for 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-bromophenyl)-3-phenylurea?
The canonical SMILES for 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-bromophenyl)-3-phenylurea is O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccccc1Br.
What is the InChIKey of 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-bromophenyl)-3-phenylurea?
The InChIKey is GJKSWAIOKCQQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2N2O2/c21-15-10-11-19(25)14(12-15)13-24(18-9-5-4-8-17(18)22)20(26)23-16-6-2-1-3-7-16/h1-12,25H,13H2,(H,23,26).
What are the key properties of 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-bromophenyl)-3-phenylurea?
1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(2-bromophenyl)-3-phenylurea has a molecular weight of 476.17 g/mol, XLogP of 6.16, 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-(2-bromophenyl)-3-phenylurea is sourced from PubChem (CID 56676857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).