3-butoxy-5-N-[(4-fluorophenyl)methyl]-2-N-(2-methoxyethyl)-4-oxo-1-prop-2-enylpyridine-2,5-dicarboxamide

C24H30FN3O5 — CID 89003280

IUPAC3-butoxy-5-N-[(4-fluorophenyl)methyl]-2-N-(2-methoxyethyl)-4-oxo-1-prop-2-enylpyridine-2,5-dicarboxamide
SMILESC=CCn1cc(C(=O)NCc2ccc(F)cc2)c(=O)c(OCCCC)c1C(=O)NCCOC
InChIInChI=1S/C24H30FN3O5/c1-4-6-13-33-22-20(24(31)26-11-14-32-3)28(12-5-2)16-19(21(22)29)23(30)27-15-17-7-9-18(25)10-8-17/h5,7-10,16H,2,4,6,11-15H2,1,3H3,(H,26,31)(H,27,30)
InChIKeyFDHRLVDTAWMCBI-UHFFFAOYSA-N
MW459.52 g/mol
LogP2.66
Rot. Bonds13

About 3-butoxy-5-N-[(4-fluorophenyl)methyl]-2-N-(2-methoxyethyl)-4-oxo-1-prop-2-enylpyridine-2,5-dicarboxamide

3-butoxy-5-N-[(4-fluorophenyl)methyl]-2-N-(2-methoxyethyl)-4-oxo-1-prop-2-enylpyridine-2,5-dicarboxamide (PubChem CID 89003280) has the molecular formula C24H30FN3O5 and a molecular weight of 459.52 g/mol. Its IUPAC name is 3-butoxy-5-N-[(4-fluorophenyl)methyl]-2-N-(2-methoxyethyl)-4-oxo-1-prop-2-enylpyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name3-butoxy-5-N-[(4-fluorophenyl)methyl]-2-N-(2-methoxyethyl)-4-oxo-1-prop-2-enylpyridine-2,5-dicarboxamide
PubChem CID89003280
Molecular FormulaC24H30FN3O5
Molecular Weight459.52 g/mol
Exact Mass459.22
IUPAC Name3-butoxy-5-N-[(4-fluorophenyl)methyl]-2-N-(2-methoxyethyl)-4-oxo-1-prop-2-enylpyridine-2,5-dicarboxamide
SMILESC=CCn1cc(C(=O)NCc2ccc(F)cc2)c(=O)c(OCCCC)c1C(=O)NCCOC
InChIInChI=1S/C24H30FN3O5/c1-4-6-13-33-22-20(24(31)26-11-14-32-3)28(12-5-2)16-19(21(22)29)23(30)27-15-17-7-9-18(25)10-8-17/h5,7-10,16H,2,4,6,11-15H2,1,3H3,(H,26,31)(H,27,30)
InChIKeyFDHRLVDTAWMCBI-UHFFFAOYSA-N
XLogP2.66
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-5-N-[(4-fluorophenyl)methyl]-2-N-(2-methoxyethyl)-4-oxo-1-prop-2-enylpyridine-2,5-dicarboxamide?
The IUPAC name of 3-butoxy-5-N-[(4-fluorophenyl)methyl]-2-N-(2-methoxyethyl)-4-oxo-1-prop-2-enylpyridine-2,5-dicarboxamide (CID 89003280) is 3-butoxy-5-N-[(4-fluorophenyl)methyl]-2-N-(2-methoxyethyl)-4-oxo-1-prop-2-enylpyridine-2,5-dicarboxamide.
What is the SMILES notation for 3-butoxy-5-N-[(4-fluorophenyl)methyl]-2-N-(2-methoxyethyl)-4-oxo-1-prop-2-enylpyridine-2,5-dicarboxamide?
The canonical SMILES for 3-butoxy-5-N-[(4-fluorophenyl)methyl]-2-N-(2-methoxyethyl)-4-oxo-1-prop-2-enylpyridine-2,5-dicarboxamide is C=CCn1cc(C(=O)NCc2ccc(F)cc2)c(=O)c(OCCCC)c1C(=O)NCCOC.
What is the InChIKey of 3-butoxy-5-N-[(4-fluorophenyl)methyl]-2-N-(2-methoxyethyl)-4-oxo-1-prop-2-enylpyridine-2,5-dicarboxamide?
The InChIKey is FDHRLVDTAWMCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O5/c1-4-6-13-33-22-20(24(31)26-11-14-32-3)28(12-5-2)16-19(21(22)29)23(30)27-15-17-7-9-18(25)10-8-17/h5,7-10,16H,2,4,6,11-15H2,1,3H3,(H,26,31)(H,27,30).
What are the key properties of 3-butoxy-5-N-[(4-fluorophenyl)methyl]-2-N-(2-methoxyethyl)-4-oxo-1-prop-2-enylpyridine-2,5-dicarboxamide?
3-butoxy-5-N-[(4-fluorophenyl)methyl]-2-N-(2-methoxyethyl)-4-oxo-1-prop-2-enylpyridine-2,5-dicarboxamide has a molecular weight of 459.52 g/mol, XLogP of 2.66, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-5-N-[(4-fluorophenyl)methyl]-2-N-(2-methoxyethyl)-4-oxo-1-prop-2-enylpyridine-2,5-dicarboxamide is sourced from PubChem (CID 89003280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).