ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate

C25H42N2O6S — CID 171076768

IUPACethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(C(C)(CCCC(C)(C)CS(=O)(=O)CCO)C(=O)NNC)c1
InChIInChI=1S/C25H42N2O6S/c1-7-33-22(29)19(2)16-20-10-8-11-21(17-20)25(5,23(30)27-26-6)13-9-12-24(3,4)18-34(31,32)15-14-28/h8,10-11,17,19,26,28H,7,9,12-16,18H2,1-6H3,(H,27,30)
InChIKeyHFYSCRKRBCDION-UHFFFAOYSA-N
MW498.69 g/mol
LogP2.54
Rot. Bonds15

About ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate

ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate (PubChem CID 171076768) has the molecular formula C25H42N2O6S and a molecular weight of 498.69 g/mol. Its IUPAC name is ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate
PubChem CID171076768
Molecular FormulaC25H42N2O6S
Molecular Weight498.69 g/mol
Exact Mass498.28
IUPAC Nameethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(C(C)(CCCC(C)(C)CS(=O)(=O)CCO)C(=O)NNC)c1
InChIInChI=1S/C25H42N2O6S/c1-7-33-22(29)19(2)16-20-10-8-11-21(17-20)25(5,23(30)27-26-6)13-9-12-24(3,4)18-34(31,32)15-14-28/h8,10-11,17,19,26,28H,7,9,12-16,18H2,1-6H3,(H,27,30)
InChIKeyHFYSCRKRBCDION-UHFFFAOYSA-N
XLogP2.54
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-7-(2-hydroxyethylsulfonyl)-N',2,6,6-tetramethyl-2-(3-propylphenyl)heptanehydrazide
CID 174263551
ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate
CID 171076297
2-(3-bromophenyl)-3-[3-(2-hydroxyethylsulfonyl)-2,2-dimethylpropoxy]-N',2-dimethylpropanehydrazide
CID 171077098
2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid
CID 174260329
ethyl 3-[3-(6-hydroxy-1-iodophosphanyloxy-5,5-dimethylhexyl)phenyl]-2-methylpropanoate
CID 171077674
(2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid
CID 174263873
tert-butyl 7-(2-hydroxyethylsulfonyl)-2-[6-[(2S)-3-methoxy-2-methyl-3-oxopropyl]-2-pyridinyl]-2,6,6-trimethylheptanoate
CID 174259650
7-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfonyl]-2-[3-(4-methoxy-3-methyl-4-oxobutyl)phenyl]-2,6,6-trimethylheptanoic acid
CID 171077891
ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
CID 134600479
ethyl 2-methyl-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 58009613
2-[3-(3-ethoxy-3-oxopropyl)phenyl]-5,5-difluoro-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoic acid
CID 171076151
7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanehydrazide
CID 171078472

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate (CID 171076768) is ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate is CCOC(=O)C(C)Cc1cccc(C(C)(CCCC(C)(C)CS(=O)(=O)CCO)C(=O)NNC)c1.
What is the InChIKey of ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate?
The InChIKey is HFYSCRKRBCDION-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O6S/c1-7-33-22(29)19(2)16-20-10-8-11-21(17-20)25(5,23(30)27-26-6)13-9-12-24(3,4)18-34(31,32)15-14-28/h8,10-11,17,19,26,28H,7,9,12-16,18H2,1-6H3,(H,27,30).
What are the key properties of ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate?
ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate has a molecular weight of 498.69 g/mol, XLogP of 2.54, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 171076768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).