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

C21H18Br2N2O3 — CID 46229408

IUPAC1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N(Cc1ccc(O)cc1)Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C21H18Br2N2O3/c22-16-10-15(20(27)19(23)11-16)13-25(12-14-6-8-18(26)9-7-14)21(28)24-17-4-2-1-3-5-17/h1-11,26-27H,12-13H2,(H,24,28)
InChIKeyYSWRUZSGHZDWJW-UHFFFAOYSA-N
MW506.19 g/mol
LogP5.86
Rot. Bonds5

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

1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea (PubChem CID 46229408) has the molecular formula C21H18Br2N2O3 and a molecular weight of 506.19 g/mol. Its IUPAC name is 1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea
PubChem CID46229408
Molecular FormulaC21H18Br2N2O3
Molecular Weight506.19 g/mol
Exact Mass503.97
IUPAC Name1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N(Cc1ccc(O)cc1)Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C21H18Br2N2O3/c22-16-10-15(20(27)19(23)11-16)13-25(12-14-6-8-18(26)9-7-14)21(28)24-17-4-2-1-3-5-17/h1-11,26-27H,12-13H2,(H,24,28)
InChIKeyYSWRUZSGHZDWJW-UHFFFAOYSA-N
XLogP5.86
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.19
LogP ≤ 55.86
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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Related Compounds

1-[(2-hydroxy-3-methylphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea
CID 46229406
3,5-dibromo-2-hydroxy-N-phenylbenzamide
CID 17404
1-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea
CID 70981131
1-benzyl-3-phenyl-1-propylurea
CID 78786424
1-benzyl-3-phenyl-1-prop-2-enylurea
CID 34697540
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
CID 1061580
1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 5147202
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
CID 1430675
1-[benzyl(methyl)amino]-1-methyl-3-phenylurea
CID 70294389
1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 1057646
1-[(4-bromophenyl)methyl]-1-cyclopent-2-en-1-yl-3-phenylurea
CID 15590276
1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea
CID 3980588

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea?
The IUPAC name of 1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea (CID 46229408) is 1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea?
The canonical SMILES for 1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea is O=C(Nc1ccccc1)N(Cc1ccc(O)cc1)Cc1cc(Br)cc(Br)c1O.
What is the InChIKey of 1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea?
The InChIKey is YSWRUZSGHZDWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2N2O3/c22-16-10-15(20(27)19(23)11-16)13-25(12-14-6-8-18(26)9-7-14)21(28)24-17-4-2-1-3-5-17/h1-11,26-27H,12-13H2,(H,24,28).
What are the key properties of 1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea?
1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea has a molecular weight of 506.19 g/mol, XLogP of 5.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dibromo-2-hydroxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-phenylurea is sourced from PubChem (CID 46229408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).