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

C21H19BrN2O3 — CID 56663167

IUPAC1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylurea
SMILESCOc1ccc(N(Cc2cc(Br)ccc2O)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H19BrN2O3/c1-27-19-10-8-18(9-11-19)24(14-15-13-16(22)7-12-20(15)25)21(26)23-17-5-3-2-4-6-17/h2-13,25H,14H2,1H3,(H,23,26)
InChIKeyHSQFPAAXIVDORB-UHFFFAOYSA-N
MW427.30 g/mol
LogP5.40
Rot. Bonds5

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

1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylurea (PubChem CID 56663167) has the molecular formula C21H19BrN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylurea.

Molecular Properties

Compound Name1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylurea
PubChem CID56663167
Molecular FormulaC21H19BrN2O3
Molecular Weight427.30 g/mol
Exact Mass426.06
IUPAC Name1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylurea
SMILESCOc1ccc(N(Cc2cc(Br)ccc2O)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H19BrN2O3/c1-27-19-10-8-18(9-11-19)24(14-15-13-16(22)7-12-20(15)25)21(26)23-17-5-3-2-4-6-17/h2-13,25H,14H2,1H3,(H,23,26)
InChIKeyHSQFPAAXIVDORB-UHFFFAOYSA-N
XLogP5.40
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.30
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)-3-phenylurea?
The IUPAC name of 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylurea (CID 56663167) is 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylurea.
What is the SMILES notation for 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylurea?
The canonical SMILES for 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylurea is COc1ccc(N(Cc2cc(Br)ccc2O)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylurea?
The InChIKey is HSQFPAAXIVDORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3/c1-27-19-10-8-18(9-11-19)24(14-15-13-16(22)7-12-20(15)25)21(26)23-17-5-3-2-4-6-17/h2-13,25H,14H2,1H3,(H,23,26).
What are the key properties of 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylurea?
1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylurea has a molecular weight of 427.30 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylurea is sourced from PubChem (CID 56663167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).