4-[4-methyl-4-[4-(2-methylprop-1-enyl)phenyl]-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]butanoic acid

C23H31NO3 — CID 159295374

IUPAC4-[4-methyl-4-[4-(2-methylprop-1-enyl)phenyl]-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]butanoic acid
SMILESCC(C)=Cc1ccc(C2(C)CC(=O)N(CCCC(=O)O)C=C2C(C)C)cc1
InChIInChI=1S/C23H31NO3/c1-16(2)13-18-8-10-19(11-9-18)23(5)14-21(25)24(12-6-7-22(26)27)15-20(23)17(3)4/h8-11,13,15,17H,6-7,12,14H2,1-5H3,(H,26,27)
InChIKeyLAQKTAFYDATULX-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.00
Rot. Bonds7

About 4-[4-methyl-4-[4-(2-methylprop-1-enyl)phenyl]-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]butanoic acid

4-[4-methyl-4-[4-(2-methylprop-1-enyl)phenyl]-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]butanoic acid (PubChem CID 159295374) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-[4-methyl-4-[4-(2-methylprop-1-enyl)phenyl]-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-methyl-4-[4-(2-methylprop-1-enyl)phenyl]-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]butanoic acid
PubChem CID159295374
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name4-[4-methyl-4-[4-(2-methylprop-1-enyl)phenyl]-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]butanoic acid
SMILESCC(C)=Cc1ccc(C2(C)CC(=O)N(CCCC(=O)O)C=C2C(C)C)cc1
InChIInChI=1S/C23H31NO3/c1-16(2)13-18-8-10-19(11-9-18)23(5)14-21(25)24(12-6-7-22(26)27)15-20(23)17(3)4/h8-11,13,15,17H,6-7,12,14H2,1-5H3,(H,26,27)
InChIKeyLAQKTAFYDATULX-UHFFFAOYSA-N
XLogP5.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-4-[4-(2-methylprop-1-enyl)phenyl]-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]butanoic acid?
The IUPAC name of 4-[4-methyl-4-[4-(2-methylprop-1-enyl)phenyl]-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]butanoic acid (CID 159295374) is 4-[4-methyl-4-[4-(2-methylprop-1-enyl)phenyl]-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-methyl-4-[4-(2-methylprop-1-enyl)phenyl]-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-methyl-4-[4-(2-methylprop-1-enyl)phenyl]-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]butanoic acid is CC(C)=Cc1ccc(C2(C)CC(=O)N(CCCC(=O)O)C=C2C(C)C)cc1.
What is the InChIKey of 4-[4-methyl-4-[4-(2-methylprop-1-enyl)phenyl]-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]butanoic acid?
The InChIKey is LAQKTAFYDATULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-16(2)13-18-8-10-19(11-9-18)23(5)14-21(25)24(12-6-7-22(26)27)15-20(23)17(3)4/h8-11,13,15,17H,6-7,12,14H2,1-5H3,(H,26,27).
What are the key properties of 4-[4-methyl-4-[4-(2-methylprop-1-enyl)phenyl]-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]butanoic acid?
4-[4-methyl-4-[4-(2-methylprop-1-enyl)phenyl]-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]butanoic acid has a molecular weight of 369.51 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-4-[4-(2-methylprop-1-enyl)phenyl]-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]butanoic acid is sourced from PubChem (CID 159295374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).