1-(4-chlorophenyl)-3-[4-(2-methoxy-4-pyridinyl)cyclohexyl]butan-2-one

C44H52Cl2N2O4 — CID 158659568

IUPAC1-(4-chlorophenyl)-3-[4-(2-methoxy-4-pyridinyl)cyclohexyl]butan-2-one
SMILESCOc1cc(C2CCC(C(C)C(=O)Cc3ccc(Cl)cc3)CC2)ccn1.COc1cc(C2CCC(C(C)C(=O)Cc3ccc(Cl)cc3)CC2)ccn1
InChIInChI=1S/2C22H26ClNO2/c2*1-15(21(25)13-16-3-9-20(23)10-4-16)17-5-7-18(8-6-17)19-11-12-24-22(14-19)26-2/h2*3-4,9-12,14-15,17-18H,5-8,13H2,1-2H3
InChIKeyICOSZFRACUFMEV-UHFFFAOYSA-N
MW743.82 g/mol
LogP10.93
Rot. Bonds12

About 1-(4-chlorophenyl)-3-[4-(2-methoxy-4-pyridinyl)cyclohexyl]butan-2-one

1-(4-chlorophenyl)-3-[4-(2-methoxy-4-pyridinyl)cyclohexyl]butan-2-one (PubChem CID 158659568) has the molecular formula C44H52Cl2N2O4 and a molecular weight of 743.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-(2-methoxy-4-pyridinyl)cyclohexyl]butan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-(2-methoxy-4-pyridinyl)cyclohexyl]butan-2-one
PubChem CID158659568
Molecular FormulaC44H52Cl2N2O4
Molecular Weight743.82 g/mol
Exact Mass742.33
IUPAC Name1-(4-chlorophenyl)-3-[4-(2-methoxy-4-pyridinyl)cyclohexyl]butan-2-one
SMILESCOc1cc(C2CCC(C(C)C(=O)Cc3ccc(Cl)cc3)CC2)ccn1.COc1cc(C2CCC(C(C)C(=O)Cc3ccc(Cl)cc3)CC2)ccn1
InChIInChI=1S/2C22H26ClNO2/c2*1-15(21(25)13-16-3-9-20(23)10-4-16)17-5-7-18(8-6-17)19-11-12-24-22(14-19)26-2/h2*3-4,9-12,14-15,17-18H,5-8,13H2,1-2H3
InChIKeyICOSZFRACUFMEV-UHFFFAOYSA-N
XLogP10.93
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.82
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-chlorophenyl)-3-[4-(2-methoxy-4-pyridinyl)cyclohexyl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-(2-methyl-4-pyridinyl)cyclohexyl]propanoate
CID 121318744
2-[4-(2-methyl-4-pyridinyl)cyclohexyl]propanoic acid
CID 121318759
N-cyclohexyl-2-[(2-methoxy-4-pyridinyl)methylamino]propanamide
CID 62990615
3-cyclopropyl-1-(furan-3-yl)butan-2-one
CID 115795878
(2R)-N-(4-methylphenyl)-2-[4-(2-methyl-4-pyridinyl)cyclohexyl]propanamide
CID 162028451
1-(4-chlorophenyl)-2-[(2-methoxy-4-pyridinyl)methylamino]ethanol
CID 62989373
N-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-2-methoxypyridine-4-carboxamide
CID 131925834
methyl 2-cyclopropyl-2-(2-methoxy-4-pyridinyl)acetate
CID 175669708
5-chloro-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 62989660
(2S,3R)-3-cyclopropyl-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118296116
4-chloro-N-[[4-(2-methyl-4-pyridinyl)cyclohexyl]methyl]benzamide;ethane
CID 145078476
(2R)-N-(4-chlorophenyl)-2-[4-(4-methylphenyl)cyclohexyl]propanamide
CID 158787869

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-(2-methoxy-4-pyridinyl)cyclohexyl]butan-2-one?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-(2-methoxy-4-pyridinyl)cyclohexyl]butan-2-one (CID 158659568) is 1-(4-chlorophenyl)-3-[4-(2-methoxy-4-pyridinyl)cyclohexyl]butan-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-(2-methoxy-4-pyridinyl)cyclohexyl]butan-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-(2-methoxy-4-pyridinyl)cyclohexyl]butan-2-one is COc1cc(C2CCC(C(C)C(=O)Cc3ccc(Cl)cc3)CC2)ccn1.COc1cc(C2CCC(C(C)C(=O)Cc3ccc(Cl)cc3)CC2)ccn1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-(2-methoxy-4-pyridinyl)cyclohexyl]butan-2-one?
The InChIKey is ICOSZFRACUFMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H26ClNO2/c2*1-15(21(25)13-16-3-9-20(23)10-4-16)17-5-7-18(8-6-17)19-11-12-24-22(14-19)26-2/h2*3-4,9-12,14-15,17-18H,5-8,13H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3-[4-(2-methoxy-4-pyridinyl)cyclohexyl]butan-2-one?
1-(4-chlorophenyl)-3-[4-(2-methoxy-4-pyridinyl)cyclohexyl]butan-2-one has a molecular weight of 743.82 g/mol, XLogP of 10.93, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-(2-methoxy-4-pyridinyl)cyclohexyl]butan-2-one is sourced from PubChem (CID 158659568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).