1-[2-(4-fluorophenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea

C15H15FN2O4 — CID 108871934

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea
SMILESO=C(NCCc1ccc(F)cc1)Nc1cc(O)c(O)c(O)c1
InChIInChI=1S/C15H15FN2O4/c16-10-3-1-9(2-4-10)5-6-17-15(22)18-11-7-12(19)14(21)13(20)8-11/h1-4,7-8,19-21H,5-6H2,(H2,17,18,22)
InChIKeyVIPODISYMWNSTD-UHFFFAOYSA-N
MW306.29 g/mol
LogP2.31
Rot. Bonds4

About 1-[2-(4-fluorophenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea

1-[2-(4-fluorophenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea (PubChem CID 108871934) has the molecular formula C15H15FN2O4 and a molecular weight of 306.29 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea
PubChem CID108871934
Molecular FormulaC15H15FN2O4
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea
SMILESO=C(NCCc1ccc(F)cc1)Nc1cc(O)c(O)c(O)c1
InChIInChI=1S/C15H15FN2O4/c16-10-3-1-9(2-4-10)5-6-17-15(22)18-11-7-12(19)14(21)13(20)8-11/h1-4,7-8,19-21H,5-6H2,(H2,17,18,22)
InChIKeyVIPODISYMWNSTD-UHFFFAOYSA-N
XLogP2.31
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-3-(4-iodophenyl)urea
CID 47154313
1-[2-(4-fluorophenyl)ethyl]-3-[3-(phenylcarbamoylamino)phenyl]urea
CID 52596306
1-[2-(3-methylphenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea
CID 108871999
1-(3-fluoro-4-hydroxyphenyl)-3-(2-phenylethyl)urea
CID 69008943
1-[2-(4-fluorophenyl)ethyl]-3-(4-pyrrol-1-ylphenyl)urea
CID 108886865
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(4-fluorophenyl)urea
CID 46486374
1-(3,5-dihydroxyphenyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 108895647
1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 2805176
2-chloro-4-[2-(4-fluorophenyl)ethylcarbamoylamino]-N-methylbenzamide
CID 60543458
1-(4-methoxyphenyl)-3-[2-(3,4,5-trihydroxyphenyl)ethyl]urea
CID 163876948
1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea
CID 108871937
1-[(4-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 46555601

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea (CID 108871934) is 1-[2-(4-fluorophenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea is O=C(NCCc1ccc(F)cc1)Nc1cc(O)c(O)c(O)c1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea?
The InChIKey is VIPODISYMWNSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4/c16-10-3-1-9(2-4-10)5-6-17-15(22)18-11-7-12(19)14(21)13(20)8-11/h1-4,7-8,19-21H,5-6H2,(H2,17,18,22).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea?
1-[2-(4-fluorophenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea has a molecular weight of 306.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea is sourced from PubChem (CID 108871934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).