ethane;4-ethyl-N-methoxy-3-methylbenzamide;2-[1-(4-fluorophenyl)ethylsulfanyl]acetaldehyde

C23H32FNO3S — CID 145366950

IUPACethane;4-ethyl-N-methoxy-3-methylbenzamide;2-[1-(4-fluorophenyl)ethylsulfanyl]acetaldehyde
SMILESCC.CC(SCC=O)c1ccc(F)cc1.CCc1ccc(C(=O)NOC)cc1C
InChIInChI=1S/C11H15NO2.C10H11FOS.C2H6/c1-4-9-5-6-10(7-8(9)2)11(13)12-14-3;1-8(13-7-6-12)9-2-4-10(11)5-3-9;1-2/h5-7H,4H2,1-3H3,(H,12,13);2-6,8H,7H2,1H3;1-2H3
InChIKeyAEAGRJZUFKAUKI-UHFFFAOYSA-N
MW421.58 g/mol
LogP5.69
Rot. Bonds7

About ethane;4-ethyl-N-methoxy-3-methylbenzamide;2-[1-(4-fluorophenyl)ethylsulfanyl]acetaldehyde

ethane;4-ethyl-N-methoxy-3-methylbenzamide;2-[1-(4-fluorophenyl)ethylsulfanyl]acetaldehyde (PubChem CID 145366950) has the molecular formula C23H32FNO3S and a molecular weight of 421.58 g/mol. Its IUPAC name is ethane;4-ethyl-N-methoxy-3-methylbenzamide;2-[1-(4-fluorophenyl)ethylsulfanyl]acetaldehyde.

Molecular Properties

Compound Nameethane;4-ethyl-N-methoxy-3-methylbenzamide;2-[1-(4-fluorophenyl)ethylsulfanyl]acetaldehyde
PubChem CID145366950
Molecular FormulaC23H32FNO3S
Molecular Weight421.58 g/mol
Exact Mass421.21
IUPAC Nameethane;4-ethyl-N-methoxy-3-methylbenzamide;2-[1-(4-fluorophenyl)ethylsulfanyl]acetaldehyde
SMILESCC.CC(SCC=O)c1ccc(F)cc1.CCc1ccc(C(=O)NOC)cc1C
InChIInChI=1S/C11H15NO2.C10H11FOS.C2H6/c1-4-9-5-6-10(7-8(9)2)11(13)12-14-3;1-8(13-7-6-12)9-2-4-10(11)5-3-9;1-2/h5-7H,4H2,1-3H3,(H,12,13);2-6,8H,7H2,1H3;1-2H3
InChIKeyAEAGRJZUFKAUKI-UHFFFAOYSA-N
XLogP5.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-N-methoxy-3-methylbenzamide
CID 145366952
1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one;propyl 3,4-dimethylbenzoate
CID 145367192
1,3-dimethoxypropan-2-yl 3,4-dimethylbenzoate;1-[1-(4-fluorophenyl)ethylsulfanyl]propan-2-one
CID 145367152
2-[1-(4-fluorophenyl)ethylsulfanyl]-N-propylacetamide
CID 60540976
ethane;1-ethyl-4-fluoro-2-methylbenzene
CID 143471886
ethyl 3-(4-fluoro-2-methylphenyl)-2-hydroxypropanoate
CID 114346916
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
3-[[butyl(ethyl)amino]methyl]-4-fluorobenzohydrazide
CID 107458388
N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63483320
methyl 4-[(1R)-1-(4-fluorophenyl)ethyl]benzoate
CID 146166532
4-fluoro-N-(4-oxobutan-2-yl)benzamide
CID 58870084
2-[1-(4-fluorophenyl)ethylsulfanyl]-N-(3-methoxyphenyl)acetamide
CID 47023736

Frequently Asked Questions

What is the IUPAC name of ethane;4-ethyl-N-methoxy-3-methylbenzamide;2-[1-(4-fluorophenyl)ethylsulfanyl]acetaldehyde?
The IUPAC name of ethane;4-ethyl-N-methoxy-3-methylbenzamide;2-[1-(4-fluorophenyl)ethylsulfanyl]acetaldehyde (CID 145366950) is ethane;4-ethyl-N-methoxy-3-methylbenzamide;2-[1-(4-fluorophenyl)ethylsulfanyl]acetaldehyde.
What is the SMILES notation for ethane;4-ethyl-N-methoxy-3-methylbenzamide;2-[1-(4-fluorophenyl)ethylsulfanyl]acetaldehyde?
The canonical SMILES for ethane;4-ethyl-N-methoxy-3-methylbenzamide;2-[1-(4-fluorophenyl)ethylsulfanyl]acetaldehyde is CC.CC(SCC=O)c1ccc(F)cc1.CCc1ccc(C(=O)NOC)cc1C.
What is the InChIKey of ethane;4-ethyl-N-methoxy-3-methylbenzamide;2-[1-(4-fluorophenyl)ethylsulfanyl]acetaldehyde?
The InChIKey is AEAGRJZUFKAUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C10H11FOS.C2H6/c1-4-9-5-6-10(7-8(9)2)11(13)12-14-3;1-8(13-7-6-12)9-2-4-10(11)5-3-9;1-2/h5-7H,4H2,1-3H3,(H,12,13);2-6,8H,7H2,1H3;1-2H3.
What are the key properties of ethane;4-ethyl-N-methoxy-3-methylbenzamide;2-[1-(4-fluorophenyl)ethylsulfanyl]acetaldehyde?
ethane;4-ethyl-N-methoxy-3-methylbenzamide;2-[1-(4-fluorophenyl)ethylsulfanyl]acetaldehyde has a molecular weight of 421.58 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-N-methoxy-3-methylbenzamide;2-[1-(4-fluorophenyl)ethylsulfanyl]acetaldehyde is sourced from PubChem (CID 145366950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).