ethyl 3-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-1-(2-ethylhydrazinyl)-6,6-dimethyl-1-oxoheptan-2-yl]phenyl]propanoate

C26H42N2O5S — CID 171077422

IUPACethyl 3-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-1-(2-ethylhydrazinyl)-6,6-dimethyl-1-oxoheptan-2-yl]phenyl]propanoate
SMILESCCNNC(=O)C(CCCC(C)(C)CSCC(=O)OCC)c1cccc(CCC(=O)OCC)c1
InChIInChI=1S/C26H42N2O5S/c1-6-27-28-25(31)22(13-10-16-26(4,5)19-34-18-24(30)33-8-3)21-12-9-11-20(17-21)14-15-23(29)32-7-2/h9,11-12,17,22,27H,6-8,10,13-16,18-19H2,1-5H3,(H,28,31)
InChIKeyTYRBFTZDMMGFHZ-UHFFFAOYSA-N
MW494.70 g/mol
LogP4.40
Rot. Bonds17

About ethyl 3-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-1-(2-ethylhydrazinyl)-6,6-dimethyl-1-oxoheptan-2-yl]phenyl]propanoate

ethyl 3-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-1-(2-ethylhydrazinyl)-6,6-dimethyl-1-oxoheptan-2-yl]phenyl]propanoate (PubChem CID 171077422) has the molecular formula C26H42N2O5S and a molecular weight of 494.70 g/mol. Its IUPAC name is ethyl 3-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-1-(2-ethylhydrazinyl)-6,6-dimethyl-1-oxoheptan-2-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-1-(2-ethylhydrazinyl)-6,6-dimethyl-1-oxoheptan-2-yl]phenyl]propanoate
PubChem CID171077422
Molecular FormulaC26H42N2O5S
Molecular Weight494.70 g/mol
Exact Mass494.28
IUPAC Nameethyl 3-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-1-(2-ethylhydrazinyl)-6,6-dimethyl-1-oxoheptan-2-yl]phenyl]propanoate
SMILESCCNNC(=O)C(CCCC(C)(C)CSCC(=O)OCC)c1cccc(CCC(=O)OCC)c1
InChIInChI=1S/C26H42N2O5S/c1-6-27-28-25(31)22(13-10-16-26(4,5)19-34-18-24(30)33-8-3)21-12-9-11-20(17-21)14-15-23(29)32-7-2/h9,11-12,17,22,27H,6-8,10,13-16,18-19H2,1-5H3,(H,28,31)
InChIKeyTYRBFTZDMMGFHZ-UHFFFAOYSA-N
XLogP4.40
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.70
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid
CID 171076591
ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593
ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate
CID 171076297
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-[3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl]propanoate
CID 171086672
ethyl 3-[3-(1-bromopent-4-enyl)phenyl]propanoate
CID 171078750
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate
CID 171077411
7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid
CID 171076285
methyl 2-(3-propylphenyl)butanoate
CID 116545494
3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid
CID 64567658
3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid
CID 171897946

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-1-(2-ethylhydrazinyl)-6,6-dimethyl-1-oxoheptan-2-yl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-1-(2-ethylhydrazinyl)-6,6-dimethyl-1-oxoheptan-2-yl]phenyl]propanoate (CID 171077422) is ethyl 3-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-1-(2-ethylhydrazinyl)-6,6-dimethyl-1-oxoheptan-2-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-1-(2-ethylhydrazinyl)-6,6-dimethyl-1-oxoheptan-2-yl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-1-(2-ethylhydrazinyl)-6,6-dimethyl-1-oxoheptan-2-yl]phenyl]propanoate is CCNNC(=O)C(CCCC(C)(C)CSCC(=O)OCC)c1cccc(CCC(=O)OCC)c1.
What is the InChIKey of ethyl 3-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-1-(2-ethylhydrazinyl)-6,6-dimethyl-1-oxoheptan-2-yl]phenyl]propanoate?
The InChIKey is TYRBFTZDMMGFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O5S/c1-6-27-28-25(31)22(13-10-16-26(4,5)19-34-18-24(30)33-8-3)21-12-9-11-20(17-21)14-15-23(29)32-7-2/h9,11-12,17,22,27H,6-8,10,13-16,18-19H2,1-5H3,(H,28,31).
What are the key properties of ethyl 3-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-1-(2-ethylhydrazinyl)-6,6-dimethyl-1-oxoheptan-2-yl]phenyl]propanoate?
ethyl 3-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-1-(2-ethylhydrazinyl)-6,6-dimethyl-1-oxoheptan-2-yl]phenyl]propanoate has a molecular weight of 494.70 g/mol, XLogP of 4.40, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-1-(2-ethylhydrazinyl)-6,6-dimethyl-1-oxoheptan-2-yl]phenyl]propanoate is sourced from PubChem (CID 171077422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).