ethyl 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]butanoate

C24H27ClO5S — CID 58522053

IUPACethyl 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]butanoate
SMILESCCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OC(CC)C(=O)OCC)c1
InChIInChI=1S/C24H27ClO5S/c1-5-14-31(27,28)21-12-8-17(4)18(16-21)9-10-19-15-20(25)11-13-23(19)30-22(6-2)24(26)29-7-3/h8,11-13,15-16,22H,5-7,14H2,1-4H3
InChIKeyGFWOOANKSJDVBD-UHFFFAOYSA-N
MW463.00 g/mol
LogP4.95
Rot. Bonds8

About ethyl 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]butanoate

ethyl 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]butanoate (PubChem CID 58522053) has the molecular formula C24H27ClO5S and a molecular weight of 463.00 g/mol. Its IUPAC name is ethyl 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]butanoate
PubChem CID58522053
Molecular FormulaC24H27ClO5S
Molecular Weight463.00 g/mol
Exact Mass462.13
IUPAC Nameethyl 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]butanoate
SMILESCCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OC(CC)C(=O)OCC)c1
InChIInChI=1S/C24H27ClO5S/c1-5-14-31(27,28)21-12-8-17(4)18(16-21)9-10-19-15-20(25)11-13-23(19)30-22(6-2)24(26)29-7-3/h8,11-13,15-16,22H,5-7,14H2,1-4H3
InChIKeyGFWOOANKSJDVBD-UHFFFAOYSA-N
XLogP4.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(2-amino-4-chlorophenoxy)butanoate
CID 124503178
ethyl 2-(5-chloro-2-nitrophenoxy)butanoate
CID 64662459
2-[5-chloro-2-(methoxymethoxy)phenyl]-1-methyl-4-propylsulfonylbenzene
CID 70673255
ethyl 2-(2-chloro-4-cyanophenoxy)butanoate
CID 60667384
ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate
CID 83037721
3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid
CID 77055262
ethyl (2R)-2-(2-chloro-5-methylphenoxy)butanoate
CID 40613985
ethyl 2-(2,5-dichlorophenoxy)pentanoate
CID 83038151
2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid
CID 64662565
2-(1-amino-1-oxobutan-2-yl)oxy-5-chlorobenzenesulfonyl chloride
CID 82922031
ethyl 2-[4-chloro-2-(1-hydroxyethyl)phenoxy]pentanoate
CID 83041897
2-[4-cyano-2-[2-(5-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid
CID 46866075

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]butanoate?
The IUPAC name of ethyl 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]butanoate (CID 58522053) is ethyl 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]butanoate?
The canonical SMILES for ethyl 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]butanoate is CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OC(CC)C(=O)OCC)c1.
What is the InChIKey of ethyl 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]butanoate?
The InChIKey is GFWOOANKSJDVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClO5S/c1-5-14-31(27,28)21-12-8-17(4)18(16-21)9-10-19-15-20(25)11-13-23(19)30-22(6-2)24(26)29-7-3/h8,11-13,15-16,22H,5-7,14H2,1-4H3.
What are the key properties of ethyl 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]butanoate?
ethyl 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]butanoate has a molecular weight of 463.00 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]butanoate is sourced from PubChem (CID 58522053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).