2-ethylhexyl 3-[[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-nitro-2-pyridinyl]sulfanyl]propanoate

C23H32N2O5S — CID 153335696

IUPAC2-ethylhexyl 3-[[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-nitro-2-pyridinyl]sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccc(OCC2=CCCC=C2)c([N+](=O)[O-])n1
InChIInChI=1S/C23H32N2O5S/c1-3-5-9-18(4-2)16-30-22(26)14-15-31-21-13-12-20(23(24-21)25(27)28)29-17-19-10-7-6-8-11-19/h7,10-13,18H,3-6,8-9,14-17H2,1-2H3
InChIKeyJLQOANRUNGHTBI-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.89
Rot. Bonds14

About 2-ethylhexyl 3-[[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-nitro-2-pyridinyl]sulfanyl]propanoate

2-ethylhexyl 3-[[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-nitro-2-pyridinyl]sulfanyl]propanoate (PubChem CID 153335696) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-ethylhexyl 3-[[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-nitro-2-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-nitro-2-pyridinyl]sulfanyl]propanoate
PubChem CID153335696
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name2-ethylhexyl 3-[[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-nitro-2-pyridinyl]sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccc(OCC2=CCCC=C2)c([N+](=O)[O-])n1
InChIInChI=1S/C23H32N2O5S/c1-3-5-9-18(4-2)16-30-22(26)14-15-31-21-13-12-20(23(24-21)25(27)28)29-17-19-10-7-6-8-11-19/h7,10-13,18H,3-6,8-9,14-17H2,1-2H3
InChIKeyJLQOANRUNGHTBI-UHFFFAOYSA-N
XLogP5.89
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-ethylhexyl 3-[[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-nitro-2-pyridinyl]sulfanyl]propanoate with MolForge

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Related Compounds

2-ethylhexyl 3-[(6-amino-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate;2-ethylhexyl 3-[(6-nitro-5-phenylmethoxy-2-pyridinyl)sulfonyl]propanoate
CID 162239121
2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate
CID 58047494
methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate
CID 67015876
2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
CID 59581106
2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
CID 134182980
2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate
CID 172603927
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate
CID 150312948
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-ethylhexyl 3-[2-(4-ethoxy-2,3-difluorophenyl)-6-fluorophenyl]sulfanylpropanoate
CID 165340867
2-(2-ethylhexoxy)cyclohexa-1,3-diene
CID 19850583
2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59580990

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-nitro-2-pyridinyl]sulfanyl]propanoate?
The IUPAC name of 2-ethylhexyl 3-[[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-nitro-2-pyridinyl]sulfanyl]propanoate (CID 153335696) is 2-ethylhexyl 3-[[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-nitro-2-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for 2-ethylhexyl 3-[[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-nitro-2-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for 2-ethylhexyl 3-[[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-nitro-2-pyridinyl]sulfanyl]propanoate is CCCCC(CC)COC(=O)CCSc1ccc(OCC2=CCCC=C2)c([N+](=O)[O-])n1.
What is the InChIKey of 2-ethylhexyl 3-[[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-nitro-2-pyridinyl]sulfanyl]propanoate?
The InChIKey is JLQOANRUNGHTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-3-5-9-18(4-2)16-30-22(26)14-15-31-21-13-12-20(23(24-21)25(27)28)29-17-19-10-7-6-8-11-19/h7,10-13,18H,3-6,8-9,14-17H2,1-2H3.
What are the key properties of 2-ethylhexyl 3-[[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-nitro-2-pyridinyl]sulfanyl]propanoate?
2-ethylhexyl 3-[[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-nitro-2-pyridinyl]sulfanyl]propanoate has a molecular weight of 448.59 g/mol, XLogP of 5.89, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[[5-(cyclohexa-1,5-dien-1-ylmethoxy)-6-nitro-2-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 153335696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).