ethyl 2-methylsulfonyloxy-3-[4-(3-pyridin-3-ylpropoxy)phenyl]propanoate

C20H25NO6S — CID 139710446

IUPACethyl 2-methylsulfonyloxy-3-[4-(3-pyridin-3-ylpropoxy)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCCc2cccnc2)cc1)OS(C)(=O)=O
InChIInChI=1S/C20H25NO6S/c1-3-25-20(22)19(27-28(2,23)24)14-16-8-10-18(11-9-16)26-13-5-7-17-6-4-12-21-15-17/h4,6,8-12,15,19H,3,5,7,13-14H2,1-2H3
InChIKeyZOWARZBKVZAXAX-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.54
Rot. Bonds11

About ethyl 2-methylsulfonyloxy-3-[4-(3-pyridin-3-ylpropoxy)phenyl]propanoate

ethyl 2-methylsulfonyloxy-3-[4-(3-pyridin-3-ylpropoxy)phenyl]propanoate (PubChem CID 139710446) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is ethyl 2-methylsulfonyloxy-3-[4-(3-pyridin-3-ylpropoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-methylsulfonyloxy-3-[4-(3-pyridin-3-ylpropoxy)phenyl]propanoate
PubChem CID139710446
Molecular FormulaC20H25NO6S
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Nameethyl 2-methylsulfonyloxy-3-[4-(3-pyridin-3-ylpropoxy)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCCc2cccnc2)cc1)OS(C)(=O)=O
InChIInChI=1S/C20H25NO6S/c1-3-25-20(22)19(27-28(2,23)24)14-16-8-10-18(11-9-16)26-13-5-7-17-6-4-12-21-15-17/h4,6,8-12,15,19H,3,5,7,13-14H2,1-2H3
InChIKeyZOWARZBKVZAXAX-UHFFFAOYSA-N
XLogP2.54
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate
CID 175793300
butyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate
CID 87611190
ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate
CID 162640114
3-pyridin-3-ylpropyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 124528117
tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate
CID 165125455
ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526
3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoic acid
CID 172811551
3-pyridin-3-ylpropyl 2-sulfanylbutanoate
CID 88778268
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
N-(2-amino-2-oxoethyl)-2-[[2-(4-methylphenyl)acetyl]amino]-2-[4-(3-pyridin-3-ylpropoxy)phenyl]acetamide
CID 11134544
diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate
CID 67382967
ethyl 2-fluoro-3-pyridin-3-ylpropanoate
CID 55265604

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfonyloxy-3-[4-(3-pyridin-3-ylpropoxy)phenyl]propanoate?
The IUPAC name of ethyl 2-methylsulfonyloxy-3-[4-(3-pyridin-3-ylpropoxy)phenyl]propanoate (CID 139710446) is ethyl 2-methylsulfonyloxy-3-[4-(3-pyridin-3-ylpropoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 2-methylsulfonyloxy-3-[4-(3-pyridin-3-ylpropoxy)phenyl]propanoate?
The canonical SMILES for ethyl 2-methylsulfonyloxy-3-[4-(3-pyridin-3-ylpropoxy)phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCCc2cccnc2)cc1)OS(C)(=O)=O.
What is the InChIKey of ethyl 2-methylsulfonyloxy-3-[4-(3-pyridin-3-ylpropoxy)phenyl]propanoate?
The InChIKey is ZOWARZBKVZAXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6S/c1-3-25-20(22)19(27-28(2,23)24)14-16-8-10-18(11-9-16)26-13-5-7-17-6-4-12-21-15-17/h4,6,8-12,15,19H,3,5,7,13-14H2,1-2H3.
What are the key properties of ethyl 2-methylsulfonyloxy-3-[4-(3-pyridin-3-ylpropoxy)phenyl]propanoate?
ethyl 2-methylsulfonyloxy-3-[4-(3-pyridin-3-ylpropoxy)phenyl]propanoate has a molecular weight of 407.49 g/mol, XLogP of 2.54, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfonyloxy-3-[4-(3-pyridin-3-ylpropoxy)phenyl]propanoate is sourced from PubChem (CID 139710446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).