2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate

C19H27NO6S — CID 172603927

IUPAC2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1c(OC)cc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H27NO6S/c1-4-6-7-14(5-2)13-26-18(22)8-9-27-19-16(20(23)24)10-15(12-21)11-17(19)25-3/h10-12,14H,4-9,13H2,1-3H3
InChIKeyYUYJOILFRFKSNC-UHFFFAOYSA-N
MW397.49 g/mol
LogP4.66
Rot. Bonds13

About 2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate

2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate (PubChem CID 172603927) has the molecular formula C19H27NO6S and a molecular weight of 397.49 g/mol. Its IUPAC name is 2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate
PubChem CID172603927
Molecular FormulaC19H27NO6S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Name2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1c(OC)cc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H27NO6S/c1-4-6-7-14(5-2)13-26-18(22)8-9-27-19-16(20(23)24)10-15(12-21)11-17(19)25-3/h10-12,14H,4-9,13H2,1-3H3
InChIKeyYUYJOILFRFKSNC-UHFFFAOYSA-N
XLogP4.66
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate
CID 67015876
2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate
CID 58047494
2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
CID 59581106
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-ethylhexyl 3-[(4-formyl-1H-indol-7-yl)sulfanyl]propanoate
CID 172603988
2-ethylhexyl 3-(2,5-dimethoxyphenyl)propanoate
CID 66702447
2-ethylhexyl 3-[3-(1-ethylpyrazol-4-yl)-5-methoxyphenyl]sulfanylpropanoate
CID 138618914
4-formyl-2-methoxy-6-nitrobenzamide
CID 171023035
bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10163591
bis(2-ethylhexyl) nonanedioate
CID 7642
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate?
The IUPAC name of 2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate (CID 172603927) is 2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for 2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for 2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate is CCCCC(CC)COC(=O)CCSc1c(OC)cc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate?
The InChIKey is YUYJOILFRFKSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6S/c1-4-6-7-14(5-2)13-26-18(22)8-9-27-19-16(20(23)24)10-15(12-21)11-17(19)25-3/h10-12,14H,4-9,13H2,1-3H3.
What are the key properties of 2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate?
2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate has a molecular weight of 397.49 g/mol, XLogP of 4.66, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-(4-formyl-2-methoxy-6-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 172603927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).