ethyl 7-[3-oxo-6-(3-oxo-4-phenylbut-1-enyl)-2,4-dihydropyridin-1-yl]heptanoate

C24H31NO4 — CID 89437895

IUPACethyl 7-[3-oxo-6-(3-oxo-4-phenylbut-1-enyl)-2,4-dihydropyridin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1CC(=O)CC=C1C=CC(=O)Cc1ccccc1
InChIInChI=1S/C24H31NO4/c1-2-29-24(28)12-8-3-4-9-17-25-19-23(27)16-14-21(25)13-15-22(26)18-20-10-6-5-7-11-20/h5-7,10-11,13-15H,2-4,8-9,12,16-19H2,1H3
InChIKeyGQCZGYNVEGXYNX-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.03
Rot. Bonds12

About ethyl 7-[3-oxo-6-(3-oxo-4-phenylbut-1-enyl)-2,4-dihydropyridin-1-yl]heptanoate

ethyl 7-[3-oxo-6-(3-oxo-4-phenylbut-1-enyl)-2,4-dihydropyridin-1-yl]heptanoate (PubChem CID 89437895) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl 7-[3-oxo-6-(3-oxo-4-phenylbut-1-enyl)-2,4-dihydropyridin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[3-oxo-6-(3-oxo-4-phenylbut-1-enyl)-2,4-dihydropyridin-1-yl]heptanoate
PubChem CID89437895
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Nameethyl 7-[3-oxo-6-(3-oxo-4-phenylbut-1-enyl)-2,4-dihydropyridin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1CC(=O)CC=C1C=CC(=O)Cc1ccccc1
InChIInChI=1S/C24H31NO4/c1-2-29-24(28)12-8-3-4-9-17-25-19-23(27)16-14-21(25)13-15-22(26)18-20-10-6-5-7-11-20/h5-7,10-11,13-15H,2-4,8-9,12,16-19H2,1H3
InChIKeyGQCZGYNVEGXYNX-UHFFFAOYSA-N
XLogP4.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 7-[3-oxo-6-(3-oxo-4-phenylbut-1-enyl)-2,4-dihydropyridin-1-yl]heptanoate with MolForge

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Related Compounds

ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate
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ethyl (E)-8-phenyloct-7-enoate
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ethyl (E)-10-oxo-12-phenyldodec-8-enoate
CID 11652605
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
ethyl (Z)-9-phenylnon-7-enoate
CID 102272083
ethyl (E)-9-phenylnon-7-enoate
CID 11230728
ethyl 2-phenylacetate
CID 7590
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
ethyl 8-[(3E)-3-benzylidene-2,5-dioxopyrrolidin-1-yl]octanoate
CID 169092059
ethyl 2-phenylacetate;hydrate
CID 141257001

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-oxo-6-(3-oxo-4-phenylbut-1-enyl)-2,4-dihydropyridin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[3-oxo-6-(3-oxo-4-phenylbut-1-enyl)-2,4-dihydropyridin-1-yl]heptanoate (CID 89437895) is ethyl 7-[3-oxo-6-(3-oxo-4-phenylbut-1-enyl)-2,4-dihydropyridin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[3-oxo-6-(3-oxo-4-phenylbut-1-enyl)-2,4-dihydropyridin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[3-oxo-6-(3-oxo-4-phenylbut-1-enyl)-2,4-dihydropyridin-1-yl]heptanoate is CCOC(=O)CCCCCCN1CC(=O)CC=C1C=CC(=O)Cc1ccccc1.
What is the InChIKey of ethyl 7-[3-oxo-6-(3-oxo-4-phenylbut-1-enyl)-2,4-dihydropyridin-1-yl]heptanoate?
The InChIKey is GQCZGYNVEGXYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-2-29-24(28)12-8-3-4-9-17-25-19-23(27)16-14-21(25)13-15-22(26)18-20-10-6-5-7-11-20/h5-7,10-11,13-15H,2-4,8-9,12,16-19H2,1H3.
What are the key properties of ethyl 7-[3-oxo-6-(3-oxo-4-phenylbut-1-enyl)-2,4-dihydropyridin-1-yl]heptanoate?
ethyl 7-[3-oxo-6-(3-oxo-4-phenylbut-1-enyl)-2,4-dihydropyridin-1-yl]heptanoate has a molecular weight of 397.52 g/mol, XLogP of 4.03, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-oxo-6-(3-oxo-4-phenylbut-1-enyl)-2,4-dihydropyridin-1-yl]heptanoate is sourced from PubChem (CID 89437895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).