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

C48H42F6N6O9 — CID 158803952

IUPAC1-(3,5-difluoro-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-difluoro-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-difluoro-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cc(F)c(O)c(F)c2)cc(OC)c1OC.Cc1cccc(C)c1NC(=O)Nc1cc(F)c(O)c(F)c1.O=C(Nc1cc(F)c(O)c(F)c1)Nc1cccc2ccccc12
InChIInChI=1S/C17H12F2N2O2.C16H16F2N2O5.C15H14F2N2O2/c18-13-8-11(9-14(19)16(13)22)20-17(23)21-15-7-3-5-10-4-1-2-6-12(10)15;1-23-12-6-9(7-13(24-2)15(12)25-3)20-16(22)19-8-4-10(17)14(21)11(18)5-8;1-8-4-3-5-9(2)13(8)19-15(21)18-10-6-11(16)14(20)12(17)7-10/h1-9,22H,(H2,20,21,23);4-7,21H,1-3H3,(H2,19,20,22);3-7,20H,1-2H3,(H2,18,19,21)
InChIKeyITVKGJXDBQTYMA-UHFFFAOYSA-N
MW960.88 g/mol
LogP11.74
Rot. Bonds9

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

1-(3,5-difluoro-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-difluoro-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-difluoro-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 158803952) has the molecular formula C48H42F6N6O9 and a molecular weight of 960.88 g/mol. Its IUPAC name is 1-(3,5-difluoro-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-difluoro-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-difluoro-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-(3,5-difluoro-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-difluoro-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-difluoro-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID158803952
Molecular FormulaC48H42F6N6O9
Molecular Weight960.88 g/mol
Exact Mass960.29
IUPAC Name1-(3,5-difluoro-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-difluoro-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-difluoro-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cc(F)c(O)c(F)c2)cc(OC)c1OC.Cc1cccc(C)c1NC(=O)Nc1cc(F)c(O)c(F)c1.O=C(Nc1cc(F)c(O)c(F)c1)Nc1cccc2ccccc12
InChIInChI=1S/C17H12F2N2O2.C16H16F2N2O5.C15H14F2N2O2/c18-13-8-11(9-14(19)16(13)22)20-17(23)21-15-7-3-5-10-4-1-2-6-12(10)15;1-23-12-6-9(7-13(24-2)15(12)25-3)20-16(22)19-8-4-10(17)14(21)11(18)5-8;1-8-4-3-5-9(2)13(8)19-15(21)18-10-6-11(16)14(20)12(17)7-10/h1-9,22H,(H2,20,21,23);4-7,21H,1-3H3,(H2,19,20,22);3-7,20H,1-2H3,(H2,18,19,21)
InChIKeyITVKGJXDBQTYMA-UHFFFAOYSA-N
XLogP11.74
TPSA211.77 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.88
LogP ≤ 511.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-difluoro-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-difluoro-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-(3,5-difluoro-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-difluoro-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-difluoro-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea (CID 158803952) is 1-(3,5-difluoro-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-difluoro-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-difluoro-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-(3,5-difluoro-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-difluoro-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-difluoro-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-(3,5-difluoro-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-difluoro-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-difluoro-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nc2cc(F)c(O)c(F)c2)cc(OC)c1OC.Cc1cccc(C)c1NC(=O)Nc1cc(F)c(O)c(F)c1.O=C(Nc1cc(F)c(O)c(F)c1)Nc1cccc2ccccc12.
What is the InChIKey of 1-(3,5-difluoro-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-difluoro-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-difluoro-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is ITVKGJXDBQTYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O2.C16H16F2N2O5.C15H14F2N2O2/c18-13-8-11(9-14(19)16(13)22)20-17(23)21-15-7-3-5-10-4-1-2-6-12(10)15;1-23-12-6-9(7-13(24-2)15(12)25-3)20-16(22)19-8-4-10(17)14(21)11(18)5-8;1-8-4-3-5-9(2)13(8)19-15(21)18-10-6-11(16)14(20)12(17)7-10/h1-9,22H,(H2,20,21,23);4-7,21H,1-3H3,(H2,19,20,22);3-7,20H,1-2H3,(H2,18,19,21).
What are the key properties of 1-(3,5-difluoro-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-difluoro-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-difluoro-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea?
1-(3,5-difluoro-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-difluoro-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-difluoro-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 960.88 g/mol, XLogP of 11.74, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-4-hydroxyphenyl)-3-(2,6-dimethylphenyl)urea;1-(3,5-difluoro-4-hydroxyphenyl)-3-naphthalen-1-ylurea;1-(3,5-difluoro-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 158803952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).