1-[4-[1-(4-chloro-2-fluorophenyl)cyclopropyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one

C26H24ClFO4S — CID 161385146

IUPAC1-[4-[1-(4-chloro-2-fluorophenyl)cyclopropyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2ccc(OC3(c4ccc(Cl)cc4F)CC3)cc2)cc1
InChIInChI=1S/C26H24ClFO4S/c1-2-33(30,31)23-10-5-19(6-11-23)16-21(29)15-18-3-8-22(9-4-18)32-26(13-14-26)24-12-7-20(27)17-25(24)28/h3-12,17H,2,13-16H2,1H3
InChIKeyVSFWPWPAJLPHCB-UHFFFAOYSA-N
MW486.99 g/mol
LogP5.70
Rot. Bonds9

About 1-[4-[1-(4-chloro-2-fluorophenyl)cyclopropyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one

1-[4-[1-(4-chloro-2-fluorophenyl)cyclopropyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one (PubChem CID 161385146) has the molecular formula C26H24ClFO4S and a molecular weight of 486.99 g/mol. Its IUPAC name is 1-[4-[1-(4-chloro-2-fluorophenyl)cyclopropyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[4-[1-(4-chloro-2-fluorophenyl)cyclopropyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one
PubChem CID161385146
Molecular FormulaC26H24ClFO4S
Molecular Weight486.99 g/mol
Exact Mass486.11
IUPAC Name1-[4-[1-(4-chloro-2-fluorophenyl)cyclopropyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2ccc(OC3(c4ccc(Cl)cc4F)CC3)cc2)cc1
InChIInChI=1S/C26H24ClFO4S/c1-2-33(30,31)23-10-5-19(6-11-23)16-21(29)15-18-3-8-22(9-4-18)32-26(13-14-26)24-12-7-20(27)17-25(24)28/h3-12,17H,2,13-16H2,1H3
InChIKeyVSFWPWPAJLPHCB-UHFFFAOYSA-N
XLogP5.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.99
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-chloro-2-fluorophenyl)cyclopropyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one?
The IUPAC name of 1-[4-[1-(4-chloro-2-fluorophenyl)cyclopropyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one (CID 161385146) is 1-[4-[1-(4-chloro-2-fluorophenyl)cyclopropyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one.
What is the SMILES notation for 1-[4-[1-(4-chloro-2-fluorophenyl)cyclopropyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one?
The canonical SMILES for 1-[4-[1-(4-chloro-2-fluorophenyl)cyclopropyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one is CCS(=O)(=O)c1ccc(CC(=O)Cc2ccc(OC3(c4ccc(Cl)cc4F)CC3)cc2)cc1.
What is the InChIKey of 1-[4-[1-(4-chloro-2-fluorophenyl)cyclopropyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one?
The InChIKey is VSFWPWPAJLPHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFO4S/c1-2-33(30,31)23-10-5-19(6-11-23)16-21(29)15-18-3-8-22(9-4-18)32-26(13-14-26)24-12-7-20(27)17-25(24)28/h3-12,17H,2,13-16H2,1H3.
What are the key properties of 1-[4-[1-(4-chloro-2-fluorophenyl)cyclopropyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one?
1-[4-[1-(4-chloro-2-fluorophenyl)cyclopropyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one has a molecular weight of 486.99 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-chloro-2-fluorophenyl)cyclopropyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one is sourced from PubChem (CID 161385146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).