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

C21H19BrN2O3 — CID 46229405

IUPAC1-[(3-bromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N(Cc1ccc(O)cc1)Cc1cccc(Br)c1O
InChIInChI=1S/C21H19BrN2O3/c22-19-8-4-5-16(20(19)26)14-24(13-15-9-11-18(25)12-10-15)21(27)23-17-6-2-1-3-7-17/h1-12,25-26H,13-14H2,(H,23,27)
InChIKeyAMPJVHBLKDNTBD-UHFFFAOYSA-N
MW427.30 g/mol
LogP5.09
Rot. Bonds5

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

1-[(3-bromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea (PubChem CID 46229405) has the molecular formula C21H19BrN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is 1-[(3-bromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3-bromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea
PubChem CID46229405
Molecular FormulaC21H19BrN2O3
Molecular Weight427.30 g/mol
Exact Mass426.06
IUPAC Name1-[(3-bromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N(Cc1ccc(O)cc1)Cc1cccc(Br)c1O
InChIInChI=1S/C21H19BrN2O3/c22-19-8-4-5-16(20(19)26)14-24(13-15-9-11-18(25)12-10-15)21(27)23-17-6-2-1-3-7-17/h1-12,25-26H,13-14H2,(H,23,27)
InChIKeyAMPJVHBLKDNTBD-UHFFFAOYSA-N
XLogP5.09
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.30
LogP ≤ 55.09
H-Bond Donors ≤ 53
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-[(3-bromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea?
The IUPAC name of 1-[(3-bromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea (CID 46229405) is 1-[(3-bromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(3-bromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea?
The canonical SMILES for 1-[(3-bromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea is O=C(Nc1ccccc1)N(Cc1ccc(O)cc1)Cc1cccc(Br)c1O.
What is the InChIKey of 1-[(3-bromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea?
The InChIKey is AMPJVHBLKDNTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3/c22-19-8-4-5-16(20(19)26)14-24(13-15-9-11-18(25)12-10-15)21(27)23-17-6-2-1-3-7-17/h1-12,25-26H,13-14H2,(H,23,27).
What are the key properties of 1-[(3-bromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea?
1-[(3-bromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea has a molecular weight of 427.30 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea is sourced from PubChem (CID 46229405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).