1-(4-chlorophenyl)-2-methyl-3-[5-(2-methyl-4-oxopyran-3-yl)oxypentoxy]pyridin-4-one

C23H24ClNO5 — CID 16723580

IUPAC1-(4-chlorophenyl)-2-methyl-3-[5-(2-methyl-4-oxopyran-3-yl)oxypentoxy]pyridin-4-one
SMILESCc1occc(=O)c1OCCCCCOc1c(C)n(-c2ccc(Cl)cc2)ccc1=O
InChIInChI=1S/C23H24ClNO5/c1-16-22(20(26)10-12-25(16)19-8-6-18(24)7-9-19)29-13-4-3-5-14-30-23-17(2)28-15-11-21(23)27/h6-12,15H,3-5,13-14H2,1-2H3
InChIKeyIYLLTQXTDIFWJF-UHFFFAOYSA-N
MW429.90 g/mol
LogP4.69
Rot. Bonds9

About 1-(4-chlorophenyl)-2-methyl-3-[5-(2-methyl-4-oxopyran-3-yl)oxypentoxy]pyridin-4-one

1-(4-chlorophenyl)-2-methyl-3-[5-(2-methyl-4-oxopyran-3-yl)oxypentoxy]pyridin-4-one (PubChem CID 16723580) has the molecular formula C23H24ClNO5 and a molecular weight of 429.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-methyl-3-[5-(2-methyl-4-oxopyran-3-yl)oxypentoxy]pyridin-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-methyl-3-[5-(2-methyl-4-oxopyran-3-yl)oxypentoxy]pyridin-4-one
PubChem CID16723580
Molecular FormulaC23H24ClNO5
Molecular Weight429.90 g/mol
Exact Mass429.13
IUPAC Name1-(4-chlorophenyl)-2-methyl-3-[5-(2-methyl-4-oxopyran-3-yl)oxypentoxy]pyridin-4-one
SMILESCc1occc(=O)c1OCCCCCOc1c(C)n(-c2ccc(Cl)cc2)ccc1=O
InChIInChI=1S/C23H24ClNO5/c1-16-22(20(26)10-12-25(16)19-8-6-18(24)7-9-19)29-13-4-3-5-14-30-23-17(2)28-15-11-21(23)27/h6-12,15H,3-5,13-14H2,1-2H3
InChIKeyIYLLTQXTDIFWJF-UHFFFAOYSA-N
XLogP4.69
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(4-chlorophenyl)-2-methyl-3-[5-(2-methyl-4-oxopyran-3-yl)oxypentoxy]pyridin-4-one?
The IUPAC name of 1-(4-chlorophenyl)-2-methyl-3-[5-(2-methyl-4-oxopyran-3-yl)oxypentoxy]pyridin-4-one (CID 16723580) is 1-(4-chlorophenyl)-2-methyl-3-[5-(2-methyl-4-oxopyran-3-yl)oxypentoxy]pyridin-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-methyl-3-[5-(2-methyl-4-oxopyran-3-yl)oxypentoxy]pyridin-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-methyl-3-[5-(2-methyl-4-oxopyran-3-yl)oxypentoxy]pyridin-4-one is Cc1occc(=O)c1OCCCCCOc1c(C)n(-c2ccc(Cl)cc2)ccc1=O.
What is the InChIKey of 1-(4-chlorophenyl)-2-methyl-3-[5-(2-methyl-4-oxopyran-3-yl)oxypentoxy]pyridin-4-one?
The InChIKey is IYLLTQXTDIFWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO5/c1-16-22(20(26)10-12-25(16)19-8-6-18(24)7-9-19)29-13-4-3-5-14-30-23-17(2)28-15-11-21(23)27/h6-12,15H,3-5,13-14H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-methyl-3-[5-(2-methyl-4-oxopyran-3-yl)oxypentoxy]pyridin-4-one?
1-(4-chlorophenyl)-2-methyl-3-[5-(2-methyl-4-oxopyran-3-yl)oxypentoxy]pyridin-4-one has a molecular weight of 429.90 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-methyl-3-[5-(2-methyl-4-oxopyran-3-yl)oxypentoxy]pyridin-4-one is sourced from PubChem (CID 16723580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).