1-butyl-6-(4-methoxyphenyl)-3,4-diphenylpyridin-2-one

C28H27NO2 — CID 102087276

IUPAC1-butyl-6-(4-methoxyphenyl)-3,4-diphenylpyridin-2-one
SMILESCCCCn1c(-c2ccc(OC)cc2)cc(-c2ccccc2)c(-c2ccccc2)c1=O
InChIInChI=1S/C28H27NO2/c1-3-4-19-29-26(22-15-17-24(31-2)18-16-22)20-25(21-11-7-5-8-12-21)27(28(29)30)23-13-9-6-10-14-23/h5-18,20H,3-4,19H2,1-2H3
InChIKeyLMLLFVXVLPNZLV-UHFFFAOYSA-N
MW409.53 g/mol
LogP6.66
Rot. Bonds7

About 1-butyl-6-(4-methoxyphenyl)-3,4-diphenylpyridin-2-one

1-butyl-6-(4-methoxyphenyl)-3,4-diphenylpyridin-2-one (PubChem CID 102087276) has the molecular formula C28H27NO2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-butyl-6-(4-methoxyphenyl)-3,4-diphenylpyridin-2-one.

Molecular Properties

Compound Name1-butyl-6-(4-methoxyphenyl)-3,4-diphenylpyridin-2-one
PubChem CID102087276
Molecular FormulaC28H27NO2
Molecular Weight409.53 g/mol
Exact Mass409.20
IUPAC Name1-butyl-6-(4-methoxyphenyl)-3,4-diphenylpyridin-2-one
SMILESCCCCn1c(-c2ccc(OC)cc2)cc(-c2ccccc2)c(-c2ccccc2)c1=O
InChIInChI=1S/C28H27NO2/c1-3-4-19-29-26(22-15-17-24(31-2)18-16-22)20-25(21-11-7-5-8-12-21)27(28(29)30)23-13-9-6-10-14-23/h5-18,20H,3-4,19H2,1-2H3
InChIKeyLMLLFVXVLPNZLV-UHFFFAOYSA-N
XLogP6.66
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-(4-methoxyphenyl)-3,4-diphenylpyridin-2-one?
The IUPAC name of 1-butyl-6-(4-methoxyphenyl)-3,4-diphenylpyridin-2-one (CID 102087276) is 1-butyl-6-(4-methoxyphenyl)-3,4-diphenylpyridin-2-one.
What is the SMILES notation for 1-butyl-6-(4-methoxyphenyl)-3,4-diphenylpyridin-2-one?
The canonical SMILES for 1-butyl-6-(4-methoxyphenyl)-3,4-diphenylpyridin-2-one is CCCCn1c(-c2ccc(OC)cc2)cc(-c2ccccc2)c(-c2ccccc2)c1=O.
What is the InChIKey of 1-butyl-6-(4-methoxyphenyl)-3,4-diphenylpyridin-2-one?
The InChIKey is LMLLFVXVLPNZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO2/c1-3-4-19-29-26(22-15-17-24(31-2)18-16-22)20-25(21-11-7-5-8-12-21)27(28(29)30)23-13-9-6-10-14-23/h5-18,20H,3-4,19H2,1-2H3.
What are the key properties of 1-butyl-6-(4-methoxyphenyl)-3,4-diphenylpyridin-2-one?
1-butyl-6-(4-methoxyphenyl)-3,4-diphenylpyridin-2-one has a molecular weight of 409.53 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-(4-methoxyphenyl)-3,4-diphenylpyridin-2-one is sourced from PubChem (CID 102087276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).