4-[(4-chlorophenyl)methoxy]-1-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]phenyl]pyridin-2-one

C24H25ClN2O4 — CID 87451926

IUPAC4-[(4-chlorophenyl)methoxy]-1-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]phenyl]pyridin-2-one
SMILESO=c1cc(OCc2ccc(Cl)cc2)ccn1-c1ccc(OCC[N+]2([O-])CCCC2)cc1
InChIInChI=1S/C24H25ClN2O4/c25-20-5-3-19(4-6-20)18-31-23-11-12-26(24(28)17-23)21-7-9-22(10-8-21)30-16-15-27(29)13-1-2-14-27/h3-12,17H,1-2,13-16,18H2
InChIKeyKOZBHCJXNMAOQD-UHFFFAOYSA-N
MW440.93 g/mol
LogP4.56
Rot. Bonds8

About 4-[(4-chlorophenyl)methoxy]-1-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]phenyl]pyridin-2-one

4-[(4-chlorophenyl)methoxy]-1-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]phenyl]pyridin-2-one (PubChem CID 87451926) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methoxy]-1-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]phenyl]pyridin-2-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methoxy]-1-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]phenyl]pyridin-2-one
PubChem CID87451926
Molecular FormulaC24H25ClN2O4
Molecular Weight440.93 g/mol
Exact Mass440.15
IUPAC Name4-[(4-chlorophenyl)methoxy]-1-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]phenyl]pyridin-2-one
SMILESO=c1cc(OCc2ccc(Cl)cc2)ccn1-c1ccc(OCC[N+]2([O-])CCCC2)cc1
InChIInChI=1S/C24H25ClN2O4/c25-20-5-3-19(4-6-20)18-31-23-11-12-26(24(28)17-23)21-7-9-22(10-8-21)30-16-15-27(29)13-1-2-14-27/h3-12,17H,1-2,13-16,18H2
InChIKeyKOZBHCJXNMAOQD-UHFFFAOYSA-N
XLogP4.56
TPSA63.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methoxy]-1-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]phenyl]pyridin-2-one?
The IUPAC name of 4-[(4-chlorophenyl)methoxy]-1-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]phenyl]pyridin-2-one (CID 87451926) is 4-[(4-chlorophenyl)methoxy]-1-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]phenyl]pyridin-2-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methoxy]-1-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]phenyl]pyridin-2-one?
The canonical SMILES for 4-[(4-chlorophenyl)methoxy]-1-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]phenyl]pyridin-2-one is O=c1cc(OCc2ccc(Cl)cc2)ccn1-c1ccc(OCC[N+]2([O-])CCCC2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methoxy]-1-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]phenyl]pyridin-2-one?
The InChIKey is KOZBHCJXNMAOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4/c25-20-5-3-19(4-6-20)18-31-23-11-12-26(24(28)17-23)21-7-9-22(10-8-21)30-16-15-27(29)13-1-2-14-27/h3-12,17H,1-2,13-16,18H2.
What are the key properties of 4-[(4-chlorophenyl)methoxy]-1-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]phenyl]pyridin-2-one?
4-[(4-chlorophenyl)methoxy]-1-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]phenyl]pyridin-2-one has a molecular weight of 440.93 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methoxy]-1-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]phenyl]pyridin-2-one is sourced from PubChem (CID 87451926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).