3-[4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]cyclohexyl]-1-(6-methyl-2-pyridinyl)propan-1-one

C24H27ClFNO3 — CID 160662126

IUPAC3-[4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]cyclohexyl]-1-(6-methyl-2-pyridinyl)propan-1-one
SMILESCc1cccc(C(=O)CCC2CCC(CC(=O)COc3ccc(Cl)c(F)c3)CC2)n1
InChIInChI=1S/C24H27ClFNO3/c1-16-3-2-4-23(27-16)24(29)12-9-17-5-7-18(8-6-17)13-19(28)15-30-20-10-11-21(25)22(26)14-20/h2-4,10-11,14,17-18H,5-9,12-13,15H2,1H3
InChIKeyRLUSUZDOLPKTKA-UHFFFAOYSA-N
MW431.94 g/mol
LogP5.99
Rot. Bonds9

About 3-[4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]cyclohexyl]-1-(6-methyl-2-pyridinyl)propan-1-one

3-[4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]cyclohexyl]-1-(6-methyl-2-pyridinyl)propan-1-one (PubChem CID 160662126) has the molecular formula C24H27ClFNO3 and a molecular weight of 431.94 g/mol. Its IUPAC name is 3-[4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]cyclohexyl]-1-(6-methyl-2-pyridinyl)propan-1-one.

Molecular Properties

Compound Name3-[4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]cyclohexyl]-1-(6-methyl-2-pyridinyl)propan-1-one
PubChem CID160662126
Molecular FormulaC24H27ClFNO3
Molecular Weight431.94 g/mol
Exact Mass431.17
IUPAC Name3-[4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]cyclohexyl]-1-(6-methyl-2-pyridinyl)propan-1-one
SMILESCc1cccc(C(=O)CCC2CCC(CC(=O)COc3ccc(Cl)c(F)c3)CC2)n1
InChIInChI=1S/C24H27ClFNO3/c1-16-3-2-4-23(27-16)24(29)12-9-17-5-7-18(8-6-17)13-19(28)15-30-20-10-11-21(25)22(26)14-20/h2-4,10-11,14,17-18H,5-9,12-13,15H2,1H3
InChIKeyRLUSUZDOLPKTKA-UHFFFAOYSA-N
XLogP5.99
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.94
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]cyclohexyl]-1-(6-methyl-2-pyridinyl)propan-1-one with MolForge

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Related Compounds

6-(2-(5-Chloro-2-(((2,4-difluorophenyl)methyl)oxy)phenyl)-1-cyclopenten-1-yl)-2-pyridinecarboxylic acid
CID 10238338
Gsk-269984B
CID 11495634
6-({5-Chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-2-pyridinecarboxylic acid
CID 11559437
6-({5-Chloro-2-[(2-methylpropyl)oxy]phenyl}methyl)-2-pyridinecarboxylic Acid
CID 11595316
Sodium 6-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 23662249
Sodium 6-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 23664959
Sodium 6-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 23674081
Sodium 6-[2-(5-chloro-2-propoxyphenyl)phenyl]pyridine-2-carboxylate
CID 23676882
Sodium 6-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyridine-2-carboxylate
CID 23678676
2-Pyridinecarboxylic acid, 6-(5'-chloro-2'-(2-methylpropoxy)(1,1'-biphenyl)-2-yl)-, sodium salt
CID 23686961
Sodium 6-[[5-chloro-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylate
CID 23690263
Sodium 6-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyridine-2-carboxylate
CID 23690284

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]cyclohexyl]-1-(6-methyl-2-pyridinyl)propan-1-one?
The IUPAC name of 3-[4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]cyclohexyl]-1-(6-methyl-2-pyridinyl)propan-1-one (CID 160662126) is 3-[4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]cyclohexyl]-1-(6-methyl-2-pyridinyl)propan-1-one.
What is the SMILES notation for 3-[4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]cyclohexyl]-1-(6-methyl-2-pyridinyl)propan-1-one?
The canonical SMILES for 3-[4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]cyclohexyl]-1-(6-methyl-2-pyridinyl)propan-1-one is Cc1cccc(C(=O)CCC2CCC(CC(=O)COc3ccc(Cl)c(F)c3)CC2)n1.
What is the InChIKey of 3-[4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]cyclohexyl]-1-(6-methyl-2-pyridinyl)propan-1-one?
The InChIKey is RLUSUZDOLPKTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFNO3/c1-16-3-2-4-23(27-16)24(29)12-9-17-5-7-18(8-6-17)13-19(28)15-30-20-10-11-21(25)22(26)14-20/h2-4,10-11,14,17-18H,5-9,12-13,15H2,1H3.
What are the key properties of 3-[4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]cyclohexyl]-1-(6-methyl-2-pyridinyl)propan-1-one?
3-[4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]cyclohexyl]-1-(6-methyl-2-pyridinyl)propan-1-one has a molecular weight of 431.94 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]cyclohexyl]-1-(6-methyl-2-pyridinyl)propan-1-one is sourced from PubChem (CID 160662126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).