11-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]undecanoic acid

C22H28FN3O5 — CID 4584389

IUPAC11-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]undecanoic acid
SMILESO=C(O)CCCCCCCCCC/N=C/c1c(O)n(-c2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H28FN3O5/c23-16-10-12-17(13-11-16)26-21(30)18(20(29)25-22(26)31)15-24-14-8-6-4-2-1-3-5-7-9-19(27)28/h10-13,15,30H,1-9,14H2,(H,27,28)(H,25,29,31)/b24-15+
InChIKeyNELAWAIZCIIDDN-BUVRLJJBSA-N
MW433.48 g/mol
LogP3.38
Rot. Bonds13

About 11-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]undecanoic acid

11-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]undecanoic acid (PubChem CID 4584389) has the molecular formula C22H28FN3O5 and a molecular weight of 433.48 g/mol. Its IUPAC name is 11-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]undecanoic acid.

Molecular Properties

Compound Name11-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]undecanoic acid
PubChem CID4584389
Molecular FormulaC22H28FN3O5
Molecular Weight433.48 g/mol
Exact Mass433.20
IUPAC Name11-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]undecanoic acid
SMILESO=C(O)CCCCCCCCCC/N=C/c1c(O)n(-c2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H28FN3O5/c23-16-10-12-17(13-11-16)26-21(30)18(20(29)25-22(26)31)15-24-14-8-6-4-2-1-3-5-7-9-19(27)28/h10-13,15,30H,1-9,14H2,(H,27,28)(H,25,29,31)/b24-15+
InChIKeyNELAWAIZCIIDDN-BUVRLJJBSA-N
XLogP3.38
TPSA124.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]undecanoic acid?
The IUPAC name of 11-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]undecanoic acid (CID 4584389) is 11-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]undecanoic acid.
What is the SMILES notation for 11-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]undecanoic acid?
The canonical SMILES for 11-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]undecanoic acid is O=C(O)CCCCCCCCCC/N=C/c1c(O)n(-c2ccc(F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 11-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]undecanoic acid?
The InChIKey is NELAWAIZCIIDDN-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H28FN3O5/c23-16-10-12-17(13-11-16)26-21(30)18(20(29)25-22(26)31)15-24-14-8-6-4-2-1-3-5-7-9-19(27)28/h10-13,15,30H,1-9,14H2,(H,27,28)(H,25,29,31)/b24-15+.
What are the key properties of 11-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]undecanoic acid?
11-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]undecanoic acid has a molecular weight of 433.48 g/mol, XLogP of 3.38, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[1-(4-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]undecanoic acid is sourced from PubChem (CID 4584389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).