butyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate

C23H31NO6S — CID 87611190

IUPACbutyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate
SMILESCCCCOC(=O)C(Cc1ccc(OCCc2ccc(CC)cn2)cc1)OS(C)(=O)=O
InChIInChI=1S/C23H31NO6S/c1-4-6-14-29-23(25)22(30-31(3,26)27)16-19-8-11-21(12-9-19)28-15-13-20-10-7-18(5-2)17-24-20/h7-12,17,22H,4-6,13-16H2,1-3H3
InChIKeyTWMKWGNLKGZLLR-UHFFFAOYSA-N
MW449.57 g/mol
LogP3.50
Rot. Bonds13

About butyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate

butyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate (PubChem CID 87611190) has the molecular formula C23H31NO6S and a molecular weight of 449.57 g/mol. Its IUPAC name is butyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate.

Molecular Properties

Compound Namebutyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate
PubChem CID87611190
Molecular FormulaC23H31NO6S
Molecular Weight449.57 g/mol
Exact Mass449.19
IUPAC Namebutyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate
SMILESCCCCOC(=O)C(Cc1ccc(OCCc2ccc(CC)cn2)cc1)OS(C)(=O)=O
InChIInChI=1S/C23H31NO6S/c1-4-6-14-29-23(25)22(30-31(3,26)27)16-19-8-11-21(12-9-19)28-15-13-20-10-7-18(5-2)17-24-20/h7-12,17,22H,4-6,13-16H2,1-3H3
InChIKeyTWMKWGNLKGZLLR-UHFFFAOYSA-N
XLogP3.50
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.50
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'}

Analyze butyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate
CID 175793300
(2R)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 67367096
ethyl 2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoate
CID 53249782
ethyl 2-methylsulfonyloxy-3-[4-(3-pyridin-3-ylpropoxy)phenyl]propanoate
CID 139710446
2-amino-3-[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid
CID 142964377
2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid
CID 131698614
2-carbamoylsulfanyl-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 58629732
4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde;oxalic acid
CID 87789776
S-[1-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propan-2-yl] N-formylcarbamothioate
CID 134221784
2-(5-ethyl-2-pyridinyl)ethanol;4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde
CID 158188022
2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid
CID 141245555
tert-butyl (2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypropanoate
CID 165125455

Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate?
The IUPAC name of butyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate (CID 87611190) is butyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate.
What is the SMILES notation for butyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate?
The canonical SMILES for butyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate is CCCCOC(=O)C(Cc1ccc(OCCc2ccc(CC)cn2)cc1)OS(C)(=O)=O.
What is the InChIKey of butyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate?
The InChIKey is TWMKWGNLKGZLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6S/c1-4-6-14-29-23(25)22(30-31(3,26)27)16-19-8-11-21(12-9-19)28-15-13-20-10-7-18(5-2)17-24-20/h7-12,17,22H,4-6,13-16H2,1-3H3.
What are the key properties of butyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate?
butyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate has a molecular weight of 449.57 g/mol, XLogP of 3.50, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-methylsulfonyloxypropanoate is sourced from PubChem (CID 87611190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).