2-[4-chloro-2-[2-[2-fluoro-5-(2-methoxyethylsulfonyl)phenyl]ethynyl]phenoxy]-3,3-dimethylbutanoic acid

C23H24ClFO6S — CID 67008017

IUPAC2-[4-chloro-2-[2-[2-fluoro-5-(2-methoxyethylsulfonyl)phenyl]ethynyl]phenoxy]-3,3-dimethylbutanoic acid
SMILESCOCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C23H24ClFO6S/c1-23(2,3)21(22(26)27)31-20-10-7-17(24)13-16(20)6-5-15-14-18(8-9-19(15)25)32(28,29)12-11-30-4/h7-10,13-14,21H,11-12H2,1-4H3,(H,26,27)
InChIKeyQCBUUOUQPUUZRT-UHFFFAOYSA-N
MW482.96 g/mol
LogP4.18
Rot. Bonds7

About 2-[4-chloro-2-[2-[2-fluoro-5-(2-methoxyethylsulfonyl)phenyl]ethynyl]phenoxy]-3,3-dimethylbutanoic acid

2-[4-chloro-2-[2-[2-fluoro-5-(2-methoxyethylsulfonyl)phenyl]ethynyl]phenoxy]-3,3-dimethylbutanoic acid (PubChem CID 67008017) has the molecular formula C23H24ClFO6S and a molecular weight of 482.96 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[2-fluoro-5-(2-methoxyethylsulfonyl)phenyl]ethynyl]phenoxy]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[2-fluoro-5-(2-methoxyethylsulfonyl)phenyl]ethynyl]phenoxy]-3,3-dimethylbutanoic acid
PubChem CID67008017
Molecular FormulaC23H24ClFO6S
Molecular Weight482.96 g/mol
Exact Mass482.10
IUPAC Name2-[4-chloro-2-[2-[2-fluoro-5-(2-methoxyethylsulfonyl)phenyl]ethynyl]phenoxy]-3,3-dimethylbutanoic acid
SMILESCOCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C23H24ClFO6S/c1-23(2,3)21(22(26)27)31-20-10-7-17(24)13-16(20)6-5-15-14-18(8-9-19(15)25)32(28,29)12-11-30-4/h7-10,13-14,21H,11-12H2,1-4H3,(H,26,27)
InChIKeyQCBUUOUQPUUZRT-UHFFFAOYSA-N
XLogP4.18
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.96
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-5-(2-methoxyethylsulfonyl)phenyl]ethynyl]phenoxy]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[4-chloro-2-[2-[2-fluoro-5-(2-methoxyethylsulfonyl)phenyl]ethynyl]phenoxy]-3,3-dimethylbutanoic acid (CID 67008017) is 2-[4-chloro-2-[2-[2-fluoro-5-(2-methoxyethylsulfonyl)phenyl]ethynyl]phenoxy]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[2-fluoro-5-(2-methoxyethylsulfonyl)phenyl]ethynyl]phenoxy]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[2-fluoro-5-(2-methoxyethylsulfonyl)phenyl]ethynyl]phenoxy]-3,3-dimethylbutanoic acid is COCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC(C(=O)O)C(C)(C)C)c1.
What is the InChIKey of 2-[4-chloro-2-[2-[2-fluoro-5-(2-methoxyethylsulfonyl)phenyl]ethynyl]phenoxy]-3,3-dimethylbutanoic acid?
The InChIKey is QCBUUOUQPUUZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFO6S/c1-23(2,3)21(22(26)27)31-20-10-7-17(24)13-16(20)6-5-15-14-18(8-9-19(15)25)32(28,29)12-11-30-4/h7-10,13-14,21H,11-12H2,1-4H3,(H,26,27).
What are the key properties of 2-[4-chloro-2-[2-[2-fluoro-5-(2-methoxyethylsulfonyl)phenyl]ethynyl]phenoxy]-3,3-dimethylbutanoic acid?
2-[4-chloro-2-[2-[2-fluoro-5-(2-methoxyethylsulfonyl)phenyl]ethynyl]phenoxy]-3,3-dimethylbutanoic acid has a molecular weight of 482.96 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[2-fluoro-5-(2-methoxyethylsulfonyl)phenyl]ethynyl]phenoxy]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67008017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).