1-ethyl-5-(4-hydroxybutyl)-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyridin-2-one

C26H29NO3 — CID 158868753

IUPAC1-ethyl-5-(4-hydroxybutyl)-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyridin-2-one
SMILESCCn1cc(CCCCO)cc(C(=O)Cc2cccc(-c3ccccc3)c2C)c1=O
InChIInChI=1S/C26H29NO3/c1-3-27-18-20(10-7-8-15-28)16-24(26(27)30)25(29)17-22-13-9-14-23(19(22)2)21-11-5-4-6-12-21/h4-6,9,11-14,16,18,28H,3,7-8,10,15,17H2,1-2H3
InChIKeyJBOPMVXLOYGIIB-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.58
Rot. Bonds9

About 1-ethyl-5-(4-hydroxybutyl)-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyridin-2-one

1-ethyl-5-(4-hydroxybutyl)-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyridin-2-one (PubChem CID 158868753) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 1-ethyl-5-(4-hydroxybutyl)-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyridin-2-one.

Molecular Properties

Compound Name1-ethyl-5-(4-hydroxybutyl)-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyridin-2-one
PubChem CID158868753
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name1-ethyl-5-(4-hydroxybutyl)-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyridin-2-one
SMILESCCn1cc(CCCCO)cc(C(=O)Cc2cccc(-c3ccccc3)c2C)c1=O
InChIInChI=1S/C26H29NO3/c1-3-27-18-20(10-7-8-15-28)16-24(26(27)30)25(29)17-22-13-9-14-23(19(22)2)21-11-5-4-6-12-21/h4-6,9,11-14,16,18,28H,3,7-8,10,15,17H2,1-2H3
InChIKeyJBOPMVXLOYGIIB-UHFFFAOYSA-N
XLogP4.58
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromopyrimidin-2-yl)-2-(2-methyl-3-phenylphenyl)ethanone
CID 157484074
1-(5-ethenyl-1,3-thiazol-2-yl)-2-(2-methyl-3-phenylphenyl)ethanone
CID 159450343
2-[2-(2-methyl-3-phenylphenyl)acetyl]pyridine-4-carbaldehyde
CID 162109496
methyl 3-(4-hydroxybutyl)azulene-1-carboxylate
CID 10106569
3-[2-methyl-3-(4-phenylphenyl)phenyl]propanamide
CID 67666243
2-(2-methyl-3-phenylphenyl)-1-[1-methyl-5-(propylaminomethyl)pyrazol-3-yl]ethanone
CID 167583828
3-(4-methyl-3-phenylphenyl)propan-1-ol
CID 117325760
1-(2,2-dimethylpropyl)-2-methyl-3-phenylbenzene
CID 140963589
5-(3-phenylphenyl)pentan-1-ol
CID 57054310
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
4-(4-phenylphenyl)butan-1-ol
CID 11970468
acetic acid;1-hexyl-2-phenylbenzene
CID 155168340

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(4-hydroxybutyl)-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyridin-2-one?
The IUPAC name of 1-ethyl-5-(4-hydroxybutyl)-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyridin-2-one (CID 158868753) is 1-ethyl-5-(4-hydroxybutyl)-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyridin-2-one.
What is the SMILES notation for 1-ethyl-5-(4-hydroxybutyl)-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyridin-2-one?
The canonical SMILES for 1-ethyl-5-(4-hydroxybutyl)-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyridin-2-one is CCn1cc(CCCCO)cc(C(=O)Cc2cccc(-c3ccccc3)c2C)c1=O.
What is the InChIKey of 1-ethyl-5-(4-hydroxybutyl)-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyridin-2-one?
The InChIKey is JBOPMVXLOYGIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c1-3-27-18-20(10-7-8-15-28)16-24(26(27)30)25(29)17-22-13-9-14-23(19(22)2)21-11-5-4-6-12-21/h4-6,9,11-14,16,18,28H,3,7-8,10,15,17H2,1-2H3.
What are the key properties of 1-ethyl-5-(4-hydroxybutyl)-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyridin-2-one?
1-ethyl-5-(4-hydroxybutyl)-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyridin-2-one has a molecular weight of 403.52 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(4-hydroxybutyl)-3-[2-(2-methyl-3-phenylphenyl)acetyl]pyridin-2-one is sourced from PubChem (CID 158868753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).