ethane;methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate

C26H37NO4 — CID 54395610

IUPACethane;methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate
SMILESCC.CC.COC(=O)CC(=O)CC(O)/C=C/c1c(C)nc(C)c(C)c1-c1ccccc1
InChIInChI=1S/C22H25NO4.2C2H6/c1-14-15(2)23-16(3)20(22(14)17-8-6-5-7-9-17)11-10-18(24)12-19(25)13-21(26)27-4;2*1-2/h5-11,18,24H,12-13H2,1-4H3;2*1-2H3/b11-10+;;
InChIKeyVJSGIIAORSYABB-BGNBUWATSA-N
MW427.59 g/mol
LogP5.62
Rot. Bonds7

About ethane;methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate

ethane;methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate (PubChem CID 54395610) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is ethane;methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate.

Molecular Properties

Compound Nameethane;methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate
PubChem CID54395610
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Nameethane;methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate
SMILESCC.CC.COC(=O)CC(=O)CC(O)/C=C/c1c(C)nc(C)c(C)c1-c1ccccc1
InChIInChI=1S/C22H25NO4.2C2H6/c1-14-15(2)23-16(3)20(22(14)17-8-6-5-7-9-17)11-10-18(24)12-19(25)13-21(26)27-4;2*1-2/h5-11,18,24H,12-13H2,1-4H3;2*1-2H3/b11-10+;;
InChIKeyVJSGIIAORSYABB-BGNBUWATSA-N
XLogP5.62
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethane;methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate
CID 54395611
methyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate
CID 67734688
ethyl (Z,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate
CID 97041195
methyl 5-hydroxy-3-oxo-5-phenylpentanoate
CID 11020460
ethyl (E,5S)-7-[2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate
CID 11477504
methyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate
CID 14459258
7-[4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67808580
methyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate
CID 67751615
methyl 7-[4-(4-fluorophenyl)-5-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 172810966
7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 57205646
methyl 7-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 172730211
methyl 5-hydroxy-8-(1-methyltetrazol-5-yl)-3-oxo-9,9-diphenylnona-6,8-dienoate
CID 54015157

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate?
The IUPAC name of ethane;methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate (CID 54395610) is ethane;methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate.
What is the SMILES notation for ethane;methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate?
The canonical SMILES for ethane;methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate is CC.CC.COC(=O)CC(=O)CC(O)/C=C/c1c(C)nc(C)c(C)c1-c1ccccc1.
What is the InChIKey of ethane;methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate?
The InChIKey is VJSGIIAORSYABB-BGNBUWATSA-N. The full InChI is InChI=1S/C22H25NO4.2C2H6/c1-14-15(2)23-16(3)20(22(14)17-8-6-5-7-9-17)11-10-18(24)12-19(25)13-21(26)27-4;2*1-2/h5-11,18,24H,12-13H2,1-4H3;2*1-2H3/b11-10+;;.
What are the key properties of ethane;methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate?
ethane;methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate has a molecular weight of 427.59 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate is sourced from PubChem (CID 54395610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).