4-hydroxy-6-pyridin-3-yl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyran-2-one

C25H31NO3 — CID 54738958

IUPAC4-hydroxy-6-pyridin-3-yl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyran-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(-c2cccnc2)oc1=O
InChIInChI=1S/C25H31NO3/c1-18(2)8-5-9-19(3)10-6-11-20(4)13-14-22-23(27)16-24(29-25(22)28)21-12-7-15-26-17-21/h7-8,10,12-13,15-17,27H,5-6,9,11,14H2,1-4H3/b19-10+,20-13+
InChIKeyZNJZUQFWKYQGPY-OPBVARBZSA-N
MW393.53 g/mol
LogP6.37
Rot. Bonds9

About 4-hydroxy-6-pyridin-3-yl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyran-2-one

4-hydroxy-6-pyridin-3-yl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyran-2-one (PubChem CID 54738958) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 4-hydroxy-6-pyridin-3-yl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-pyridin-3-yl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyran-2-one
PubChem CID54738958
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name4-hydroxy-6-pyridin-3-yl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyran-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(-c2cccnc2)oc1=O
InChIInChI=1S/C25H31NO3/c1-18(2)8-5-9-19(3)10-6-11-20(4)13-14-22-23(27)16-24(29-25(22)28)21-12-7-15-26-17-21/h7-8,10,12-13,15-17,27H,5-6,9,11,14H2,1-4H3/b19-10+,20-13+
InChIKeyZNJZUQFWKYQGPY-OPBVARBZSA-N
XLogP6.37
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hydroxy-6-pyridin-3-yl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-pyridin-3-yl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-pyridin-3-yl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyran-2-one (CID 54738958) is 4-hydroxy-6-pyridin-3-yl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-pyridin-3-yl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-pyridin-3-yl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyran-2-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(-c2cccnc2)oc1=O.
What is the InChIKey of 4-hydroxy-6-pyridin-3-yl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyran-2-one?
The InChIKey is ZNJZUQFWKYQGPY-OPBVARBZSA-N. The full InChI is InChI=1S/C25H31NO3/c1-18(2)8-5-9-19(3)10-6-11-20(4)13-14-22-23(27)16-24(29-25(22)28)21-12-7-15-26-17-21/h7-8,10,12-13,15-17,27H,5-6,9,11,14H2,1-4H3/b19-10+,20-13+.
What are the key properties of 4-hydroxy-6-pyridin-3-yl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyran-2-one?
4-hydroxy-6-pyridin-3-yl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyran-2-one has a molecular weight of 393.53 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-pyridin-3-yl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyran-2-one is sourced from PubChem (CID 54738958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).