1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea

C59H58F4N8O12 — CID 173203295

IUPAC1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cccc(F)c2O)cc(OC)c1OC.COc1cccc(NC(=O)Nc2cccc(F)c2O)c1.Cc1cccc(C)c1NC(=O)Nc1cccc(F)c1O.Cc1ccccc1NC(=O)Nc1cccc(F)c1O
InChIInChI=1S/C16H17FN2O5.C15H15FN2O2.C14H13FN2O3.C14H13FN2O2/c1-22-12-7-9(8-13(23-2)15(12)24-3)18-16(21)19-11-6-4-5-10(17)14(11)20;1-9-5-3-6-10(2)13(9)18-15(20)17-12-8-4-7-11(16)14(12)19;1-20-10-5-2-4-9(8-10)16-14(19)17-12-7-3-6-11(15)13(12)18;1-9-5-2-3-7-11(9)16-14(19)17-12-8-4-6-10(15)13(12)18/h4-8,20H,1-3H3,(H2,18,19,21);3-8,19H,1-2H3,(H2,17,18,20);2-8,18H,1H3,(H2,16,17,19);2-8,18H,1H3,(H2,16,17,19)
InChIKeyMJXHPINKTGFLMC-UHFFFAOYSA-N
MW1147.15 g/mol
LogP13.66
Rot. Bonds12

About 1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea

1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 173203295) has the molecular formula C59H58F4N8O12 and a molecular weight of 1147.15 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID173203295
Molecular FormulaC59H58F4N8O12
Molecular Weight1147.15 g/mol
Exact Mass1146.41
IUPAC Name1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cccc(F)c2O)cc(OC)c1OC.COc1cccc(NC(=O)Nc2cccc(F)c2O)c1.Cc1cccc(C)c1NC(=O)Nc1cccc(F)c1O.Cc1ccccc1NC(=O)Nc1cccc(F)c1O
InChIInChI=1S/C16H17FN2O5.C15H15FN2O2.C14H13FN2O3.C14H13FN2O2/c1-22-12-7-9(8-13(23-2)15(12)24-3)18-16(21)19-11-6-4-5-10(17)14(11)20;1-9-5-3-6-10(2)13(9)18-15(20)17-12-8-4-7-11(16)14(12)19;1-20-10-5-2-4-9(8-10)16-14(19)17-12-7-3-6-11(15)13(12)18;1-9-5-2-3-7-11(9)16-14(19)17-12-8-4-6-10(15)13(12)18/h4-8,20H,1-3H3,(H2,18,19,21);3-8,19H,1-2H3,(H2,17,18,20);2-8,18H,1H3,(H2,16,17,19);2-8,18H,1H3,(H2,16,17,19)
InChIKeyMJXHPINKTGFLMC-UHFFFAOYSA-N
XLogP13.66
TPSA282.36 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001147.15
LogP ≤ 513.66
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea (CID 173203295) is 1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nc2cccc(F)c2O)cc(OC)c1OC.COc1cccc(NC(=O)Nc2cccc(F)c2O)c1.Cc1cccc(C)c1NC(=O)Nc1cccc(F)c1O.Cc1ccccc1NC(=O)Nc1cccc(F)c1O.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is MJXHPINKTGFLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O5.C15H15FN2O2.C14H13FN2O3.C14H13FN2O2/c1-22-12-7-9(8-13(23-2)15(12)24-3)18-16(21)19-11-6-4-5-10(17)14(11)20;1-9-5-3-6-10(2)13(9)18-15(20)17-12-8-4-7-11(16)14(12)19;1-20-10-5-2-4-9(8-10)16-14(19)17-12-7-3-6-11(15)13(12)18;1-9-5-2-3-7-11(9)16-14(19)17-12-8-4-6-10(15)13(12)18/h4-8,20H,1-3H3,(H2,18,19,21);3-8,19H,1-2H3,(H2,17,18,20);2-8,18H,1H3,(H2,16,17,19);2-8,18H,1H3,(H2,16,17,19).
What are the key properties of 1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 1147.15 g/mol, XLogP of 13.66, 12 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3-methoxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(2-methylphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 173203295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).