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

C48H45F3N6O9 — CID 159382428

IUPAC1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cccc(F)c2O)cc(OC)c1OC.Cc1cccc(C)c1NC(=O)Nc1cccc(F)c1O.O=C(Nc1cccc(F)c1O)Nc1cccc2ccccc12
InChIInChI=1S/C17H13FN2O2.C16H17FN2O5.C15H15FN2O2/c18-13-8-4-10-15(16(13)21)20-17(22)19-14-9-3-6-11-5-1-2-7-12(11)14;1-22-12-7-9(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/h1-10,21H,(H2,19,20,22);4-8,20H,1-3H3,(H2,18,19,21);3-8,19H,1-2H3,(H2,17,18,20)
InChIKeyLLBVZSTZXWIBET-UHFFFAOYSA-N
MW906.91 g/mol
LogP11.32
Rot. Bonds9

About 1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;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-naphthalen-1-ylurea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 159382428) has the molecular formula C48H45F3N6O9 and a molecular weight of 906.91 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;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-naphthalen-1-ylurea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID159382428
Molecular FormulaC48H45F3N6O9
Molecular Weight906.91 g/mol
Exact Mass906.32
IUPAC Name1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cccc(F)c2O)cc(OC)c1OC.Cc1cccc(C)c1NC(=O)Nc1cccc(F)c1O.O=C(Nc1cccc(F)c1O)Nc1cccc2ccccc12
InChIInChI=1S/C17H13FN2O2.C16H17FN2O5.C15H15FN2O2/c18-13-8-4-10-15(16(13)21)20-17(22)19-14-9-3-6-11-5-1-2-7-12(11)14;1-22-12-7-9(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/h1-10,21H,(H2,19,20,22);4-8,20H,1-3H3,(H2,18,19,21);3-8,19H,1-2H3,(H2,17,18,20)
InChIKeyLLBVZSTZXWIBET-UHFFFAOYSA-N
XLogP11.32
TPSA211.77 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.91
LogP ≤ 511.32
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-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;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-naphthalen-1-ylurea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea (CID 159382428) is 1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;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-naphthalen-1-ylurea;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-naphthalen-1-ylurea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nc2cccc(F)c2O)cc(OC)c1OC.Cc1cccc(C)c1NC(=O)Nc1cccc(F)c1O.O=C(Nc1cccc(F)c1O)Nc1cccc2ccccc12.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is LLBVZSTZXWIBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2.C16H17FN2O5.C15H15FN2O2/c18-13-8-4-10-15(16(13)21)20-17(22)19-14-9-3-6-11-5-1-2-7-12(11)14;1-22-12-7-9(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/h1-10,21H,(H2,19,20,22);4-8,20H,1-3H3,(H2,18,19,21);3-8,19H,1-2H3,(H2,17,18,20).
What are the key properties of 1-(2,6-dimethylphenyl)-3-(3-fluoro-2-hydroxyphenyl)urea;1-(3-fluoro-2-hydroxyphenyl)-3-naphthalen-1-ylurea;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-naphthalen-1-ylurea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 906.91 g/mol, XLogP of 11.32, 9 rotatable bonds, 9 hydrogen bond donors, and 9 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-naphthalen-1-ylurea;1-(3-fluoro-2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 159382428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).