1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea

C42H34Br3F3N6O9 — CID 162135549

IUPAC1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2cc(Br)cc(F)c2O)c1.Cc1ccccc1NC(=O)Nc1cc(Br)cc(F)c1O.O=C(Nc1ccc2c(c1)OCO2)Nc1cc(Br)cc(F)c1O
InChIInChI=1S/C14H10BrFN2O4.C14H12BrFN2O3.C14H12BrFN2O2/c15-7-3-9(16)13(19)10(4-7)18-14(20)17-8-1-2-11-12(5-8)22-6-21-11;1-21-10-4-2-3-9(7-10)17-14(20)18-12-6-8(15)5-11(16)13(12)19;1-8-4-2-3-5-11(8)17-14(20)18-12-7-9(15)6-10(16)13(12)19/h1-5,19H,6H2,(H2,17,18,20);2-7,19H,1H3,(H2,17,18,20);2-7,19H,1H3,(H2,17,18,20)
InChIKeyZJFREDVZFTUTIQ-UHFFFAOYSA-N
MW1063.47 g/mol
LogP11.86
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea

1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea (PubChem CID 162135549) has the molecular formula C42H34Br3F3N6O9 and a molecular weight of 1063.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea
PubChem CID162135549
Molecular FormulaC42H34Br3F3N6O9
Molecular Weight1063.47 g/mol
Exact Mass1059.99
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2cc(Br)cc(F)c2O)c1.Cc1ccccc1NC(=O)Nc1cc(Br)cc(F)c1O.O=C(Nc1ccc2c(c1)OCO2)Nc1cc(Br)cc(F)c1O
InChIInChI=1S/C14H10BrFN2O4.C14H12BrFN2O3.C14H12BrFN2O2/c15-7-3-9(16)13(19)10(4-7)18-14(20)17-8-1-2-11-12(5-8)22-6-21-11;1-21-10-4-2-3-9(7-10)17-14(20)18-12-6-8(15)5-11(16)13(12)19;1-8-4-2-3-5-11(8)17-14(20)18-12-7-9(15)6-10(16)13(12)19/h1-5,19H,6H2,(H2,17,18,20);2-7,19H,1H3,(H2,17,18,20);2-7,19H,1H3,(H2,17,18,20)
InChIKeyZJFREDVZFTUTIQ-UHFFFAOYSA-N
XLogP11.86
TPSA211.77 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.47
LogP ≤ 511.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea (CID 162135549) is 1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea is COc1cccc(NC(=O)Nc2cc(Br)cc(F)c2O)c1.Cc1ccccc1NC(=O)Nc1cc(Br)cc(F)c1O.O=C(Nc1ccc2c(c1)OCO2)Nc1cc(Br)cc(F)c1O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea?
The InChIKey is ZJFREDVZFTUTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O4.C14H12BrFN2O3.C14H12BrFN2O2/c15-7-3-9(16)13(19)10(4-7)18-14(20)17-8-1-2-11-12(5-8)22-6-21-11;1-21-10-4-2-3-9(7-10)17-14(20)18-12-6-8(15)5-11(16)13(12)19;1-8-4-2-3-5-11(8)17-14(20)18-12-7-9(15)6-10(16)13(12)19/h1-5,19H,6H2,(H2,17,18,20);2-7,19H,1H3,(H2,17,18,20);2-7,19H,1H3,(H2,17,18,20).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea has a molecular weight of 1063.47 g/mol, XLogP of 11.86, 7 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(5-bromo-3-fluoro-2-hydroxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea is sourced from PubChem (CID 162135549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).