2-[5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid

C25H25FN2O4 — CID 18518327

IUPAC2-[5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid
SMILESO=C(O)CC1Cc2ccc(OCCC/N=c3/ccccn3O)cc2Cc2cc(F)ccc21
InChIInChI=1S/C25H25FN2O4/c26-21-6-8-23-19(14-21)13-18-15-22(7-5-17(18)12-20(23)16-25(29)30)32-11-3-9-27-24-4-1-2-10-28(24)31/h1-2,4-8,10,14-15,20,31H,3,9,11-13,16H2,(H,29,30)/b27-24-
InChIKeyKEMZZYOTEWPJLP-PNHLSOANSA-N
MW436.48 g/mol
LogP3.94
Rot. Bonds7

About 2-[5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid

2-[5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid (PubChem CID 18518327) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-[5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid
PubChem CID18518327
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name2-[5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid
SMILESO=C(O)CC1Cc2ccc(OCCC/N=c3/ccccn3O)cc2Cc2cc(F)ccc21
InChIInChI=1S/C25H25FN2O4/c26-21-6-8-23-19(14-21)13-18-15-22(7-5-17(18)12-20(23)16-25(29)30)32-11-3-9-27-24-4-1-2-10-28(24)31/h1-2,4-8,10,14-15,20,31H,3,9,11-13,16H2,(H,29,30)/b27-24-
InChIKeyKEMZZYOTEWPJLP-PNHLSOANSA-N
XLogP3.94
TPSA84.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid?
The IUPAC name of 2-[5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid (CID 18518327) is 2-[5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid?
The canonical SMILES for 2-[5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid is O=C(O)CC1Cc2ccc(OCCC/N=c3/ccccn3O)cc2Cc2cc(F)ccc21.
What is the InChIKey of 2-[5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid?
The InChIKey is KEMZZYOTEWPJLP-PNHLSOANSA-N. The full InChI is InChI=1S/C25H25FN2O4/c26-21-6-8-23-19(14-21)13-18-15-22(7-5-17(18)12-20(23)16-25(29)30)32-11-3-9-27-24-4-1-2-10-28(24)31/h1-2,4-8,10,14-15,20,31H,3,9,11-13,16H2,(H,29,30)/b27-24-.
What are the key properties of 2-[5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid?
2-[5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid has a molecular weight of 436.48 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid is sourced from PubChem (CID 18518327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).