ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate

C25H40N2O5S — CID 171076297

IUPACethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate
SMILESCCOC(=O)CSCC(C)(C)CCCC(C)(C(=O)NNC)c1cccc(CC(=O)OCC)c1
InChIInChI=1S/C25H40N2O5S/c1-7-31-21(28)16-19-11-9-12-20(15-19)25(5,23(30)27-26-6)14-10-13-24(3,4)18-33-17-22(29)32-8-2/h9,11-12,15,26H,7-8,10,13-14,16-18H2,1-6H3,(H,27,30)
InChIKeyNOQURCRUYIQSJM-UHFFFAOYSA-N
MW480.67 g/mol
LogP3.79
Rot. Bonds15

About ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate

ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate (PubChem CID 171076297) has the molecular formula C25H40N2O5S and a molecular weight of 480.67 g/mol. Its IUPAC name is ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate
PubChem CID171076297
Molecular FormulaC25H40N2O5S
Molecular Weight480.67 g/mol
Exact Mass480.27
IUPAC Nameethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate
SMILESCCOC(=O)CSCC(C)(C)CCCC(C)(C(=O)NNC)c1cccc(CC(=O)OCC)c1
InChIInChI=1S/C25H40N2O5S/c1-7-31-21(28)16-19-11-9-12-20(15-19)25(5,23(30)27-26-6)14-10-13-24(3,4)18-33-17-22(29)32-8-2/h9,11-12,15,26H,7-8,10,13-14,16-18H2,1-6H3,(H,27,30)
InChIKeyNOQURCRUYIQSJM-UHFFFAOYSA-N
XLogP3.79
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.67
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate with MolForge

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Related Compounds

2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid
CID 174260329
tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
CID 171077340
ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate
CID 171076768
(2R)-7-(2-hydroxyethylsulfonyl)-N',2,6,6-tetramethyl-2-(3-propylphenyl)heptanehydrazide
CID 174263551
ethyl 3-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-1-(2-ethylhydrazinyl)-6,6-dimethyl-1-oxoheptan-2-yl]phenyl]propanoate
CID 171077422
7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid
CID 171076591
N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide
CID 171078875
benzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate
CID 171077476
benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate
CID 171077411
7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanehydrazide
CID 171078472
methyl 3-[3-[7-(2-hydroxyethylsulfanyl)-2,6,6-trimethyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxoheptan-2-yl]phenyl]propanoate
CID 174261468
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate (CID 171076297) is ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate is CCOC(=O)CSCC(C)(C)CCCC(C)(C(=O)NNC)c1cccc(CC(=O)OCC)c1.
What is the InChIKey of ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate?
The InChIKey is NOQURCRUYIQSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O5S/c1-7-31-21(28)16-19-11-9-12-20(15-19)25(5,23(30)27-26-6)14-10-13-24(3,4)18-33-17-22(29)32-8-2/h9,11-12,15,26H,7-8,10,13-14,16-18H2,1-6H3,(H,27,30).
What are the key properties of ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate?
ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate has a molecular weight of 480.67 g/mol, XLogP of 3.79, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate is sourced from PubChem (CID 171076297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).