5-[2-[(2-cyanophenyl)methoxy]-5-fluorobenzoyl]-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile

C25H20FN3O4 — CID 30233755

IUPAC5-[2-[(2-cyanophenyl)methoxy]-5-fluorobenzoyl]-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile
SMILESCOCCCn1cc(C(=O)c2cc(F)ccc2OCc2ccccc2C#N)cc(C#N)c1=O
InChIInChI=1S/C25H20FN3O4/c1-32-10-4-9-29-15-20(11-19(14-28)25(29)31)24(30)22-12-21(26)7-8-23(22)33-16-18-6-3-2-5-17(18)13-27/h2-3,5-8,11-12,15H,4,9-10,16H2,1H3
InChIKeyXKSOOEGSKZLECD-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.58
Rot. Bonds9

About 5-[2-[(2-cyanophenyl)methoxy]-5-fluorobenzoyl]-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile

5-[2-[(2-cyanophenyl)methoxy]-5-fluorobenzoyl]-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile (PubChem CID 30233755) has the molecular formula C25H20FN3O4 and a molecular weight of 445.45 g/mol. Its IUPAC name is 5-[2-[(2-cyanophenyl)methoxy]-5-fluorobenzoyl]-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[(2-cyanophenyl)methoxy]-5-fluorobenzoyl]-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile
PubChem CID30233755
Molecular FormulaC25H20FN3O4
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC Name5-[2-[(2-cyanophenyl)methoxy]-5-fluorobenzoyl]-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile
SMILESCOCCCn1cc(C(=O)c2cc(F)ccc2OCc2ccccc2C#N)cc(C#N)c1=O
InChIInChI=1S/C25H20FN3O4/c1-32-10-4-9-29-15-20(11-19(14-28)25(29)31)24(30)22-12-21(26)7-8-23(22)33-16-18-6-3-2-5-17(18)13-27/h2-3,5-8,11-12,15H,4,9-10,16H2,1H3
InChIKeyXKSOOEGSKZLECD-UHFFFAOYSA-N
XLogP3.58
TPSA105.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-cyanophenyl)methoxy]-5-fluorobenzoyl]-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[2-[(2-cyanophenyl)methoxy]-5-fluorobenzoyl]-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile (CID 30233755) is 5-[2-[(2-cyanophenyl)methoxy]-5-fluorobenzoyl]-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-[(2-cyanophenyl)methoxy]-5-fluorobenzoyl]-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[2-[(2-cyanophenyl)methoxy]-5-fluorobenzoyl]-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile is COCCCn1cc(C(=O)c2cc(F)ccc2OCc2ccccc2C#N)cc(C#N)c1=O.
What is the InChIKey of 5-[2-[(2-cyanophenyl)methoxy]-5-fluorobenzoyl]-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is XKSOOEGSKZLECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4/c1-32-10-4-9-29-15-20(11-19(14-28)25(29)31)24(30)22-12-21(26)7-8-23(22)33-16-18-6-3-2-5-17(18)13-27/h2-3,5-8,11-12,15H,4,9-10,16H2,1H3.
What are the key properties of 5-[2-[(2-cyanophenyl)methoxy]-5-fluorobenzoyl]-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile?
5-[2-[(2-cyanophenyl)methoxy]-5-fluorobenzoyl]-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 445.45 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-cyanophenyl)methoxy]-5-fluorobenzoyl]-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 30233755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).