[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate

C21H27NO7S — CID 123170529

IUPAC[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate
SMILESCCOC(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)NOC
InChIInChI=1S/C21H27NO7S/c1-4-27-20(21(23)22-26-2)15-17-7-9-18(10-8-17)28-14-13-16-5-11-19(12-6-16)29-30(3,24)25/h5-12,20H,4,13-15H2,1-3H3,(H,22,23)
InChIKeyAMMVQSNUNXRUFR-UHFFFAOYSA-N
MW437.51 g/mol
LogP2.27
Rot. Bonds12

About [4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate

[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate (PubChem CID 123170529) has the molecular formula C21H27NO7S and a molecular weight of 437.51 g/mol. Its IUPAC name is [4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate
PubChem CID123170529
Molecular FormulaC21H27NO7S
Molecular Weight437.51 g/mol
Exact Mass437.15
IUPAC Name[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate
SMILESCCOC(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)NOC
InChIInChI=1S/C21H27NO7S/c1-4-27-20(21(23)22-26-2)15-17-7-9-18(10-8-17)28-14-13-16-5-11-19(12-6-16)29-30(3,24)25/h5-12,20H,4,13-15H2,1-3H3,(H,22,23)
InChIKeyAMMVQSNUNXRUFR-UHFFFAOYSA-N
XLogP2.27
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen
CID 153338414
[4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 150985802
[4-[2-[4-[2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl]methanesulfonic acid
CID 175073287
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
ethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate
CID 10217199
3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid
CID 150637391
ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate
CID 162640114
bicyclo[2.2.0]hexa-1,3,5-triene;2-ethoxy-3-[4-[2-(2-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid
CID 22988775
ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate
CID 54139683
methyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
CID 86607523
methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate
CID 175793300

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate (CID 123170529) is [4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate is CCOC(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)NOC.
What is the InChIKey of [4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate?
The InChIKey is AMMVQSNUNXRUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO7S/c1-4-27-20(21(23)22-26-2)15-17-7-9-18(10-8-17)28-14-13-16-5-11-19(12-6-16)29-30(3,24)25/h5-12,20H,4,13-15H2,1-3H3,(H,22,23).
What are the key properties of [4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate?
[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate has a molecular weight of 437.51 g/mol, XLogP of 2.27, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate is sourced from PubChem (CID 123170529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).