1-[4-[3-(4-chloro-3-fluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one

C28H26ClFO4S — CID 159877137

IUPAC1-[4-[3-(4-chloro-3-fluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2ccc(C#CC(C)(C)Oc3ccc(Cl)c(F)c3)cc2)cc1
InChIInChI=1S/C28H26ClFO4S/c1-4-35(32,33)25-12-9-22(10-13-25)18-23(31)17-21-7-5-20(6-8-21)15-16-28(2,3)34-24-11-14-26(29)27(30)19-24/h5-14,19H,4,17-18H2,1-3H3
InChIKeyNTAYCHODBFKKDS-UHFFFAOYSA-N
MW513.03 g/mol
LogP5.84
Rot. Bonds8

About 1-[4-[3-(4-chloro-3-fluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one

1-[4-[3-(4-chloro-3-fluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one (PubChem CID 159877137) has the molecular formula C28H26ClFO4S and a molecular weight of 513.03 g/mol. Its IUPAC name is 1-[4-[3-(4-chloro-3-fluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[4-[3-(4-chloro-3-fluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one
PubChem CID159877137
Molecular FormulaC28H26ClFO4S
Molecular Weight513.03 g/mol
Exact Mass512.12
IUPAC Name1-[4-[3-(4-chloro-3-fluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2ccc(C#CC(C)(C)Oc3ccc(Cl)c(F)c3)cc2)cc1
InChIInChI=1S/C28H26ClFO4S/c1-4-35(32,33)25-12-9-22(10-13-25)18-23(31)17-21-7-5-20(6-8-21)15-16-28(2,3)34-24-11-14-26(29)27(30)19-24/h5-14,19H,4,17-18H2,1-3H3
InChIKeyNTAYCHODBFKKDS-UHFFFAOYSA-N
XLogP5.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.03
LogP ≤ 55.84
H-Bond Donors ≤ 50
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 1-[4-[3-(4-chloro-3-fluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one?
The IUPAC name of 1-[4-[3-(4-chloro-3-fluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one (CID 159877137) is 1-[4-[3-(4-chloro-3-fluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one.
What is the SMILES notation for 1-[4-[3-(4-chloro-3-fluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one?
The canonical SMILES for 1-[4-[3-(4-chloro-3-fluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one is CCS(=O)(=O)c1ccc(CC(=O)Cc2ccc(C#CC(C)(C)Oc3ccc(Cl)c(F)c3)cc2)cc1.
What is the InChIKey of 1-[4-[3-(4-chloro-3-fluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one?
The InChIKey is NTAYCHODBFKKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFO4S/c1-4-35(32,33)25-12-9-22(10-13-25)18-23(31)17-21-7-5-20(6-8-21)15-16-28(2,3)34-24-11-14-26(29)27(30)19-24/h5-14,19H,4,17-18H2,1-3H3.
What are the key properties of 1-[4-[3-(4-chloro-3-fluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one?
1-[4-[3-(4-chloro-3-fluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one has a molecular weight of 513.03 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chloro-3-fluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one is sourced from PubChem (CID 159877137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).