1-methyl-3-(3-octoxyphenyl)-5-phenylpyridin-4-one

C26H31NO2 — CID 21320696

IUPAC1-methyl-3-(3-octoxyphenyl)-5-phenylpyridin-4-one
SMILESCCCCCCCCOc1cccc(-c2cn(C)cc(-c3ccccc3)c2=O)c1
InChIInChI=1S/C26H31NO2/c1-3-4-5-6-7-11-17-29-23-16-12-15-22(18-23)25-20-27(2)19-24(26(25)28)21-13-9-8-10-14-21/h8-10,12-16,18-20H,3-7,11,17H2,1-2H3
InChIKeyVBIXIWMYQWDYPB-UHFFFAOYSA-N
MW389.54 g/mol
LogP6.46
Rot. Bonds10

About 1-methyl-3-(3-octoxyphenyl)-5-phenylpyridin-4-one

1-methyl-3-(3-octoxyphenyl)-5-phenylpyridin-4-one (PubChem CID 21320696) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-methyl-3-(3-octoxyphenyl)-5-phenylpyridin-4-one.

Molecular Properties

Compound Name1-methyl-3-(3-octoxyphenyl)-5-phenylpyridin-4-one
PubChem CID21320696
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name1-methyl-3-(3-octoxyphenyl)-5-phenylpyridin-4-one
SMILESCCCCCCCCOc1cccc(-c2cn(C)cc(-c3ccccc3)c2=O)c1
InChIInChI=1S/C26H31NO2/c1-3-4-5-6-7-11-17-29-23-16-12-15-22(18-23)25-20-27(2)19-24(26(25)28)21-13-9-8-10-14-21/h8-10,12-16,18-20H,3-7,11,17H2,1-2H3
InChIKeyVBIXIWMYQWDYPB-UHFFFAOYSA-N
XLogP6.46
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hexoxyphenyl)-1-methyl-5-phenylpyridin-4-one
CID 23276833
3-(3-ethoxyphenyl)-1-methyl-5-phenylpyridin-4-one
CID 12879399
1,3-dihexadecoxybenzene
CID 12686834
pentoxybenzene;undecane
CID 174778179
3-[3-[(Z)-1-fluoro-2-iodoethenoxy]phenyl]-1-methyl-5-phenylpyridin-4-one
CID 21320916
5-dodecoxy-2-phenylbenzoic acid
CID 23289015
2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione
CID 21281216
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
4-(3-octadecoxyphenyl)phenol
CID 91091323
9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol
CID 101242540
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
3-hexoxy-N-(4-phenylphenyl)aniline
CID 90222153

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-octoxyphenyl)-5-phenylpyridin-4-one?
The IUPAC name of 1-methyl-3-(3-octoxyphenyl)-5-phenylpyridin-4-one (CID 21320696) is 1-methyl-3-(3-octoxyphenyl)-5-phenylpyridin-4-one.
What is the SMILES notation for 1-methyl-3-(3-octoxyphenyl)-5-phenylpyridin-4-one?
The canonical SMILES for 1-methyl-3-(3-octoxyphenyl)-5-phenylpyridin-4-one is CCCCCCCCOc1cccc(-c2cn(C)cc(-c3ccccc3)c2=O)c1.
What is the InChIKey of 1-methyl-3-(3-octoxyphenyl)-5-phenylpyridin-4-one?
The InChIKey is VBIXIWMYQWDYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c1-3-4-5-6-7-11-17-29-23-16-12-15-22(18-23)25-20-27(2)19-24(26(25)28)21-13-9-8-10-14-21/h8-10,12-16,18-20H,3-7,11,17H2,1-2H3.
What are the key properties of 1-methyl-3-(3-octoxyphenyl)-5-phenylpyridin-4-one?
1-methyl-3-(3-octoxyphenyl)-5-phenylpyridin-4-one has a molecular weight of 389.54 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-octoxyphenyl)-5-phenylpyridin-4-one is sourced from PubChem (CID 21320696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).