4-[(3-hydroxyphenyl)-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]benzoyl fluoride

C25H23FN2O2 — CID 142089273

IUPAC4-[(3-hydroxyphenyl)-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]benzoyl fluoride
SMILESO=C(F)c1ccc(C(=C2CCN(Cc3ccccn3)CC2)c2cccc(O)c2)cc1
InChIInChI=1S/C25H23FN2O2/c26-25(30)20-9-7-18(8-10-20)24(21-4-3-6-23(29)16-21)19-11-14-28(15-12-19)17-22-5-1-2-13-27-22/h1-10,13,16,29H,11-12,14-15,17H2
InChIKeyNRKBWYAZFYXBBE-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.99
Rot. Bonds5

About 4-[(3-hydroxyphenyl)-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]benzoyl fluoride

4-[(3-hydroxyphenyl)-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]benzoyl fluoride (PubChem CID 142089273) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-[(3-hydroxyphenyl)-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]benzoyl fluoride.

Molecular Properties

Compound Name4-[(3-hydroxyphenyl)-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]benzoyl fluoride
PubChem CID142089273
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name4-[(3-hydroxyphenyl)-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]benzoyl fluoride
SMILESO=C(F)c1ccc(C(=C2CCN(Cc3ccccn3)CC2)c2cccc(O)c2)cc1
InChIInChI=1S/C25H23FN2O2/c26-25(30)20-9-7-18(8-10-20)24(21-4-3-6-23(29)16-21)19-11-14-28(15-12-19)17-22-5-1-2-13-27-22/h1-10,13,16,29H,11-12,14-15,17H2
InChIKeyNRKBWYAZFYXBBE-UHFFFAOYSA-N
XLogP4.99
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxyphenyl)-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]benzoyl fluoride?
The IUPAC name of 4-[(3-hydroxyphenyl)-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]benzoyl fluoride (CID 142089273) is 4-[(3-hydroxyphenyl)-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]benzoyl fluoride.
What is the SMILES notation for 4-[(3-hydroxyphenyl)-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]benzoyl fluoride?
The canonical SMILES for 4-[(3-hydroxyphenyl)-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]benzoyl fluoride is O=C(F)c1ccc(C(=C2CCN(Cc3ccccn3)CC2)c2cccc(O)c2)cc1.
What is the InChIKey of 4-[(3-hydroxyphenyl)-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]benzoyl fluoride?
The InChIKey is NRKBWYAZFYXBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c26-25(30)20-9-7-18(8-10-20)24(21-4-3-6-23(29)16-21)19-11-14-28(15-12-19)17-22-5-1-2-13-27-22/h1-10,13,16,29H,11-12,14-15,17H2.
What are the key properties of 4-[(3-hydroxyphenyl)-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]benzoyl fluoride?
4-[(3-hydroxyphenyl)-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]benzoyl fluoride has a molecular weight of 402.47 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyphenyl)-[1-(pyridin-2-ylmethyl)piperidin-4-ylidene]methyl]benzoyl fluoride is sourced from PubChem (CID 142089273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).