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

C29H30ClFO4S — CID 148846135

IUPAC1-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2ccc(OC3(c4ccc(Cl)c(F)c4)CCCCC3)cc2)cc1
InChIInChI=1S/C29H30ClFO4S/c1-2-36(33,34)26-13-8-22(9-14-26)19-24(32)18-21-6-11-25(12-7-21)35-29(16-4-3-5-17-29)23-10-15-27(30)28(31)20-23/h6-15,20H,2-5,16-19H2,1H3
InChIKeyOWMUFGILRKTPAO-UHFFFAOYSA-N
MW529.07 g/mol
LogP6.87
Rot. Bonds9

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

1-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one (PubChem CID 148846135) has the molecular formula C29H30ClFO4S and a molecular weight of 529.07 g/mol. Its IUPAC name is 1-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one
PubChem CID148846135
Molecular FormulaC29H30ClFO4S
Molecular Weight529.07 g/mol
Exact Mass528.15
IUPAC Name1-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one
SMILESCCS(=O)(=O)c1ccc(CC(=O)Cc2ccc(OC3(c4ccc(Cl)c(F)c4)CCCCC3)cc2)cc1
InChIInChI=1S/C29H30ClFO4S/c1-2-36(33,34)26-13-8-22(9-14-26)19-24(32)18-21-6-11-25(12-7-21)35-29(16-4-3-5-17-29)23-10-15-27(30)28(31)20-23/h6-15,20H,2-5,16-19H2,1H3
InChIKeyOWMUFGILRKTPAO-UHFFFAOYSA-N
XLogP6.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.07
LogP ≤ 56.87
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-3-fluorophenyl)cyclohexyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one?
The IUPAC name of 1-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one (CID 148846135) is 1-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one.
What is the SMILES notation for 1-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one?
The canonical SMILES for 1-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one is CCS(=O)(=O)c1ccc(CC(=O)Cc2ccc(OC3(c4ccc(Cl)c(F)c4)CCCCC3)cc2)cc1.
What is the InChIKey of 1-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one?
The InChIKey is OWMUFGILRKTPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFO4S/c1-2-36(33,34)26-13-8-22(9-14-26)19-24(32)18-21-6-11-25(12-7-21)35-29(16-4-3-5-17-29)23-10-15-27(30)28(31)20-23/h6-15,20H,2-5,16-19H2,1H3.
What are the key properties of 1-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one?
1-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one has a molecular weight of 529.07 g/mol, XLogP of 6.87, 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-3-fluorophenyl)cyclohexyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one is sourced from PubChem (CID 148846135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).