4-[1-benzyl-5-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3-pyridinyl]butanoic acid

C24H29NO5 — CID 175348581

IUPAC4-[1-benzyl-5-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3-pyridinyl]butanoic acid
SMILESCc1cn(Cc2ccccc2)c(=O)c(CCCC(=O)O)c1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO5/c1-17-15-25(16-18-9-6-5-7-10-18)23(29)20(11-8-12-21(26)27)19(17)13-14-22(28)30-24(2,3)4/h5-7,9-10,13-15H,8,11-12,16H2,1-4H3,(H,26,27)/b14-13+
InChIKeyINELRGKOARZDSL-BUHFOSPRSA-N
MW411.50 g/mol
LogP3.97
Rot. Bonds8

About 4-[1-benzyl-5-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3-pyridinyl]butanoic acid

4-[1-benzyl-5-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3-pyridinyl]butanoic acid (PubChem CID 175348581) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[1-benzyl-5-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3-pyridinyl]butanoic acid.

Molecular Properties

Compound Name4-[1-benzyl-5-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3-pyridinyl]butanoic acid
PubChem CID175348581
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name4-[1-benzyl-5-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3-pyridinyl]butanoic acid
SMILESCc1cn(Cc2ccccc2)c(=O)c(CCCC(=O)O)c1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO5/c1-17-15-25(16-18-9-6-5-7-10-18)23(29)20(11-8-12-21(26)27)19(17)13-14-22(28)30-24(2,3)4/h5-7,9-10,13-15H,8,11-12,16H2,1-4H3,(H,26,27)/b14-13+
InChIKeyINELRGKOARZDSL-BUHFOSPRSA-N
XLogP3.97
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-5-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3-pyridinyl]butanoic acid?
The IUPAC name of 4-[1-benzyl-5-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3-pyridinyl]butanoic acid (CID 175348581) is 4-[1-benzyl-5-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3-pyridinyl]butanoic acid.
What is the SMILES notation for 4-[1-benzyl-5-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3-pyridinyl]butanoic acid?
The canonical SMILES for 4-[1-benzyl-5-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3-pyridinyl]butanoic acid is Cc1cn(Cc2ccccc2)c(=O)c(CCCC(=O)O)c1/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of 4-[1-benzyl-5-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3-pyridinyl]butanoic acid?
The InChIKey is INELRGKOARZDSL-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H29NO5/c1-17-15-25(16-18-9-6-5-7-10-18)23(29)20(11-8-12-21(26)27)19(17)13-14-22(28)30-24(2,3)4/h5-7,9-10,13-15H,8,11-12,16H2,1-4H3,(H,26,27)/b14-13+.
What are the key properties of 4-[1-benzyl-5-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3-pyridinyl]butanoic acid?
4-[1-benzyl-5-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3-pyridinyl]butanoic acid has a molecular weight of 411.50 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-5-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-3-pyridinyl]butanoic acid is sourced from PubChem (CID 175348581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).