1-[4-[3-(4-chloro-2,6-difluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one

C28H25ClF2O4S — CID 158490983

IUPAC1-[4-[3-(4-chloro-2,6-difluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2ccc(C#CC(C)(C)Oc3c(F)cc(Cl)cc3F)cc2)cc1
InChIInChI=1S/C28H25ClF2O4S/c1-4-36(33,34)24-11-9-21(10-12-24)16-23(32)15-20-7-5-19(6-8-20)13-14-28(2,3)35-27-25(30)17-22(29)18-26(27)31/h5-12,17-18H,4,15-16H2,1-3H3
InChIKeyHIRPBXXECYHFOL-UHFFFAOYSA-N
MW531.02 g/mol
LogP5.98
Rot. Bonds8

About 1-[4-[3-(4-chloro-2,6-difluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one

1-[4-[3-(4-chloro-2,6-difluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one (PubChem CID 158490983) has the molecular formula C28H25ClF2O4S and a molecular weight of 531.02 g/mol. Its IUPAC name is 1-[4-[3-(4-chloro-2,6-difluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[4-[3-(4-chloro-2,6-difluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one
PubChem CID158490983
Molecular FormulaC28H25ClF2O4S
Molecular Weight531.02 g/mol
Exact Mass530.11
IUPAC Name1-[4-[3-(4-chloro-2,6-difluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2ccc(C#CC(C)(C)Oc3c(F)cc(Cl)cc3F)cc2)cc1
InChIInChI=1S/C28H25ClF2O4S/c1-4-36(33,34)24-11-9-21(10-12-24)16-23(32)15-20-7-5-19(6-8-20)13-14-28(2,3)35-27-25(30)17-22(29)18-26(27)31/h5-12,17-18H,4,15-16H2,1-3H3
InChIKeyHIRPBXXECYHFOL-UHFFFAOYSA-N
XLogP5.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.02
LogP ≤ 55.98
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-2,6-difluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one?
The IUPAC name of 1-[4-[3-(4-chloro-2,6-difluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one (CID 158490983) is 1-[4-[3-(4-chloro-2,6-difluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one.
What is the SMILES notation for 1-[4-[3-(4-chloro-2,6-difluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one?
The canonical SMILES for 1-[4-[3-(4-chloro-2,6-difluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one is CCS(=O)(=O)c1ccc(CC(=O)Cc2ccc(C#CC(C)(C)Oc3c(F)cc(Cl)cc3F)cc2)cc1.
What is the InChIKey of 1-[4-[3-(4-chloro-2,6-difluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one?
The InChIKey is HIRPBXXECYHFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2O4S/c1-4-36(33,34)24-11-9-21(10-12-24)16-23(32)15-20-7-5-19(6-8-20)13-14-28(2,3)35-27-25(30)17-22(29)18-26(27)31/h5-12,17-18H,4,15-16H2,1-3H3.
What are the key properties of 1-[4-[3-(4-chloro-2,6-difluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one?
1-[4-[3-(4-chloro-2,6-difluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one has a molecular weight of 531.02 g/mol, XLogP of 5.98, 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-2,6-difluorophenoxy)-3-methylbut-1-ynyl]phenyl]-3-(4-ethylsulfonylphenyl)propan-2-one is sourced from PubChem (CID 158490983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).