2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]pentanoic acid

C23H25ClO5S — CID 46865524

IUPAC2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]pentanoic acid
SMILESCCCC(Oc1ccc(Cl)cc1C#Cc1cc(S(=O)(=O)CCC)ccc1C)C(=O)O
InChIInChI=1S/C23H25ClO5S/c1-4-6-22(23(25)26)29-21-12-10-19(24)14-18(21)9-8-17-15-20(11-7-16(17)3)30(27,28)13-5-2/h7,10-12,14-15,22H,4-6,13H2,1-3H3,(H,25,26)
InChIKeyWRVNVQNEKRLNFH-UHFFFAOYSA-N
MW448.97 g/mol
LogP4.86
Rot. Bonds8

About 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]pentanoic acid

2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]pentanoic acid (PubChem CID 46865524) has the molecular formula C23H25ClO5S and a molecular weight of 448.97 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]pentanoic acid
PubChem CID46865524
Molecular FormulaC23H25ClO5S
Molecular Weight448.97 g/mol
Exact Mass448.11
IUPAC Name2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]pentanoic acid
SMILESCCCC(Oc1ccc(Cl)cc1C#Cc1cc(S(=O)(=O)CCC)ccc1C)C(=O)O
InChIInChI=1S/C23H25ClO5S/c1-4-6-22(23(25)26)29-21-12-10-19(24)14-18(21)9-8-17-15-20(11-7-16(17)3)30(27,28)13-5-2/h7,10-12,14-15,22H,4-6,13H2,1-3H3,(H,25,26)
InChIKeyWRVNVQNEKRLNFH-UHFFFAOYSA-N
XLogP4.86
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]pentanoic acid?
The IUPAC name of 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]pentanoic acid (CID 46865524) is 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]pentanoic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]pentanoic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]pentanoic acid is CCCC(Oc1ccc(Cl)cc1C#Cc1cc(S(=O)(=O)CCC)ccc1C)C(=O)O.
What is the InChIKey of 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]pentanoic acid?
The InChIKey is WRVNVQNEKRLNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO5S/c1-4-6-22(23(25)26)29-21-12-10-19(24)14-18(21)9-8-17-15-20(11-7-16(17)3)30(27,28)13-5-2/h7,10-12,14-15,22H,4-6,13H2,1-3H3,(H,25,26).
What are the key properties of 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]pentanoic acid?
2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]pentanoic acid has a molecular weight of 448.97 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]pentanoic acid is sourced from PubChem (CID 46865524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).