2-(2,2-difluoro-1-hydroxypropyl)-5-hydroxy-1-[2-methyl-3-[(2E,4Z)-5-(methylideneamino)-5-morpholin-4-ylpenta-2,4-dien-2-yl]phenyl]pyridin-4-one

C25H29F2N3O4 — CID 163560940

About 2-(2,2-difluoro-1-hydroxypropyl)-5-hydroxy-1-[2-methyl-3-[(2E,4Z)-5-(methylideneamino)-5-morpholin-4-ylpenta-2,4-dien-2-yl]phenyl]pyridin-4-one

2-(2,2-difluoro-1-hydroxypropyl)-5-hydroxy-1-[2-methyl-3-[(2E,4Z)-5-(methylideneamino)-5-morpholin-4-ylpenta-2,4-dien-2-yl]phenyl]pyridin-4-one (PubChem CID 163560940) has the molecular formula C25H29F2N3O4 and a molecular weight of 473.52 g/mol. Its IUPAC name is 2-(2,2-difluoro-1-hydroxypropyl)-5-hydroxy-1-[2-methyl-3-[(2E,4Z)-5-(methylideneamino)-5-morpholin-4-ylpenta-2,4-dien-2-yl]phenyl]pyridin-4-one.

Molecular Properties

• Compound Name: 2-(2,2-difluoro-1-hydroxypropyl)-5-hydroxy-1-[2-methyl-3-[(2E,4Z)-5-(methylideneamino)-5-morpholin-4-ylpenta-2,4-dien-2-yl]phenyl]pyridin-4-one
• PubChem CID: 163560940
• Molecular Formula: C25H29F2N3O4
• Molecular Weight: 473.52 g/mol
• Exact Mass: 473.21
• IUPAC Name: 2-(2,2-difluoro-1-hydroxypropyl)-5-hydroxy-1-[2-methyl-3-[(2E,4Z)-5-(methylideneamino)-5-morpholin-4-ylpenta-2,4-dien-2-yl]phenyl]pyridin-4-one
• SMILES: C=N/C(=C\C=C(/C)c1cccc(-n2cc(O)c(=O)cc2C(O)C(C)(F)F)c1C)N1CCOCC1
• InChI: InChI=1S/C25H29F2N3O4/c1-16(8-9-23(28-4)29-10-12-34-13-11-29)18-6-5-7-19(17(18)2)30-15-22(32)21(31)14-20(30)24(33)25(3,26)27/h5-9,14-15,24,32-33H,4,10-13H2,1-3H3/b16-8+,23-9+
• InChIKey: FREABONKAAVKBI-OGQZCOQOSA-N
• XLogP: 3.82
• TPSA: 87.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.52
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1-hydroxypropyl)-5-hydroxy-1-[2-methyl-3-[(2E,4Z)-5-(methylideneamino)-5-morpholin-4-ylpenta-2,4-dien-2-yl]phenyl]pyridin-4-one?

The IUPAC name of 2-(2,2-difluoro-1-hydroxypropyl)-5-hydroxy-1-[2-methyl-3-[(2E,4Z)-5-(methylideneamino)-5-morpholin-4-ylpenta-2,4-dien-2-yl]phenyl]pyridin-4-one (CID 163560940) is 2-(2,2-difluoro-1-hydroxypropyl)-5-hydroxy-1-[2-methyl-3-[(2E,4Z)-5-(methylideneamino)-5-morpholin-4-ylpenta-2,4-dien-2-yl]phenyl]pyridin-4-one.

What is the SMILES notation for 2-(2,2-difluoro-1-hydroxypropyl)-5-hydroxy-1-[2-methyl-3-[(2E,4Z)-5-(methylideneamino)-5-morpholin-4-ylpenta-2,4-dien-2-yl]phenyl]pyridin-4-one?

The canonical SMILES for 2-(2,2-difluoro-1-hydroxypropyl)-5-hydroxy-1-[2-methyl-3-[(2E,4Z)-5-(methylideneamino)-5-morpholin-4-ylpenta-2,4-dien-2-yl]phenyl]pyridin-4-one is C=N/C(=C\C=C(/C)c1cccc(-n2cc(O)c(=O)cc2C(O)C(C)(F)F)c1C)N1CCOCC1.

What is the InChIKey of 2-(2,2-difluoro-1-hydroxypropyl)-5-hydroxy-1-[2-methyl-3-[(2E,4Z)-5-(methylideneamino)-5-morpholin-4-ylpenta-2,4-dien-2-yl]phenyl]pyridin-4-one?

The InChIKey is FREABONKAAVKBI-OGQZCOQOSA-N. The full InChI is InChI=1S/C25H29F2N3O4/c1-16(8-9-23(28-4)29-10-12-34-13-11-29)18-6-5-7-19(17(18)2)30-15-22(32)21(31)14-20(30)24(33)25(3,26)27/h5-9,14-15,24,32-33H,4,10-13H2,1-3H3/b16-8+,23-9+.

What are the key properties of 2-(2,2-difluoro-1-hydroxypropyl)-5-hydroxy-1-[2-methyl-3-[(2E,4Z)-5-(methylideneamino)-5-morpholin-4-ylpenta-2,4-dien-2-yl]phenyl]pyridin-4-one?

2-(2,2-difluoro-1-hydroxypropyl)-5-hydroxy-1-[2-methyl-3-[(2E,4Z)-5-(methylideneamino)-5-morpholin-4-ylpenta-2,4-dien-2-yl]phenyl]pyridin-4-one has a molecular weight of 473.52 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoro-1-hydroxypropyl)-5-hydroxy-1-[2-methyl-3-[(2E,4Z)-5-(methylideneamino)-5-morpholin-4-ylpenta-2,4-dien-2-yl]phenyl]pyridin-4-one is sourced from PubChem (CID 163560940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).