ethane;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(N,3,5-trimethylanilino)hexyl]phenoxy]butanoate

C36H59NO5 — CID 143766066

IUPACethane;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(N,3,5-trimethylanilino)hexyl]phenoxy]butanoate
SMILESCC.CC.CCOC(=O)CCCOc1cccc(CCCCCCN(C)c2cc(C)cc(C)c2)c1CCC(=O)OCC
InChIInChI=1S/C32H47NO5.2C2H6/c1-6-36-31(34)17-13-21-38-30-16-12-15-27(29(30)18-19-32(35)37-7-2)14-10-8-9-11-20-33(5)28-23-25(3)22-26(4)24-28;2*1-2/h12,15-16,22-24H,6-11,13-14,17-21H2,1-5H3;2*1-2H3
InChIKeyDSZIKXPLQVRNSH-UHFFFAOYSA-N
MW585.87 g/mol
LogP8.81
Rot. Bonds18

About ethane;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(N,3,5-trimethylanilino)hexyl]phenoxy]butanoate

ethane;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(N,3,5-trimethylanilino)hexyl]phenoxy]butanoate (PubChem CID 143766066) has the molecular formula C36H59NO5 and a molecular weight of 585.87 g/mol. Its IUPAC name is ethane;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(N,3,5-trimethylanilino)hexyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethane;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(N,3,5-trimethylanilino)hexyl]phenoxy]butanoate
PubChem CID143766066
Molecular FormulaC36H59NO5
Molecular Weight585.87 g/mol
Exact Mass585.44
IUPAC Nameethane;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(N,3,5-trimethylanilino)hexyl]phenoxy]butanoate
SMILESCC.CC.CCOC(=O)CCCOc1cccc(CCCCCCN(C)c2cc(C)cc(C)c2)c1CCC(=O)OCC
InChIInChI=1S/C32H47NO5.2C2H6/c1-6-36-31(34)17-13-21-38-30-16-12-15-27(29(30)18-19-32(35)37-7-2)14-10-8-9-11-20-33(5)28-23-25(3)22-26(4)24-28;2*1-2/h12,15-16,22-24H,6-11,13-14,17-21H2,1-5H3;2*1-2H3
InChIKeyDSZIKXPLQVRNSH-UHFFFAOYSA-N
XLogP8.81
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.87
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(N,3,5-trimethylanilino)hexyl]phenoxy]butanoate with MolForge

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Related Compounds

ethyl 4-[3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethoxyphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate
CID 59496813
ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-propanoylphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate
CID 59496805
ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-(6-oxohexyl)phenoxy]butanoate;methanol;methyl 4-[3-hept-6-ynyl-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 157379794
ethyl 5-(2-ethoxyphenyl)pentanoate
CID 118039876
ethyl 3-[2-amino-6-[3-[di(propan-2-yl)amino]propyl]phenyl]propanoate
CID 174438100
tert-butyl 3-[6-[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]hexoxy]-5-(4-methylthiophen-3-yl)benzoate
CID 67338934
4-[2-(carboxymethyl)-3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]phenoxy]butanoic acid;3,5-dichlorobenzenethiol;ethyl 4-[3-(6-bromohexyl)-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3,5-dichlorophenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate
CID 159130145
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
tert-butyl 3-bromo-5-[[3-(4-ethoxy-4-oxobutoxy)-2-(3-ethoxy-3-oxopropyl)phenyl]methoxy]benzoate
CID 140540570
ethyl 17-(2-aminophenyl)heptadecanoate
CID 21163280
3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid
CID 19922033
4-[2-(2-carboxyethyl)-3-[6-(3,5-dimethylphenoxy)hexyl]phenoxy]butanoic acid;ethyl 4-[3-(6-bromohexyl)-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(3-iodo-5-methylphenoxy)hexyl]phenoxy]butanoate;1-iodo-3-methoxy-5-methylbenzene;1-iodo-3-methoxy-5-nitrobenzene;3-iodo-5-methylphenol;1-methoxy-3,5-dinitrobenzene;3-methoxy-5-methylaniline;1-methoxy-3-methyl-5-nitrobenzene;3-methoxy-5-nitroaniline;methylboronic acid
CID 158334032

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(N,3,5-trimethylanilino)hexyl]phenoxy]butanoate?
The IUPAC name of ethane;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(N,3,5-trimethylanilino)hexyl]phenoxy]butanoate (CID 143766066) is ethane;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(N,3,5-trimethylanilino)hexyl]phenoxy]butanoate.
What is the SMILES notation for ethane;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(N,3,5-trimethylanilino)hexyl]phenoxy]butanoate?
The canonical SMILES for ethane;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(N,3,5-trimethylanilino)hexyl]phenoxy]butanoate is CC.CC.CCOC(=O)CCCOc1cccc(CCCCCCN(C)c2cc(C)cc(C)c2)c1CCC(=O)OCC.
What is the InChIKey of ethane;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(N,3,5-trimethylanilino)hexyl]phenoxy]butanoate?
The InChIKey is DSZIKXPLQVRNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47NO5.2C2H6/c1-6-36-31(34)17-13-21-38-30-16-12-15-27(29(30)18-19-32(35)37-7-2)14-10-8-9-11-20-33(5)28-23-25(3)22-26(4)24-28;2*1-2/h12,15-16,22-24H,6-11,13-14,17-21H2,1-5H3;2*1-2H3.
What are the key properties of ethane;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(N,3,5-trimethylanilino)hexyl]phenoxy]butanoate?
ethane;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(N,3,5-trimethylanilino)hexyl]phenoxy]butanoate has a molecular weight of 585.87 g/mol, XLogP of 8.81, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-[2-(3-ethoxy-3-oxopropyl)-3-[6-(N,3,5-trimethylanilino)hexyl]phenoxy]butanoate is sourced from PubChem (CID 143766066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).