1,5-bis[4-(4-chlorophenyl)cyclohexyl]pentan-3-one

C29H36Cl2O — CID 174614729

IUPAC1,5-bis[4-(4-chlorophenyl)cyclohexyl]pentan-3-one
SMILESO=C(CCC1CCC(c2ccc(Cl)cc2)CC1)CCC1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H36Cl2O/c30-27-15-11-25(12-16-27)23-7-1-21(2-8-23)5-19-29(32)20-6-22-3-9-24(10-4-22)26-13-17-28(31)18-14-26/h11-18,21-24H,1-10,19-20H2
InChIKeyUOLXJFMGOZQEMF-UHFFFAOYSA-N
MW471.51 g/mol
LogP9.37
Rot. Bonds8

About 1,5-bis[4-(4-chlorophenyl)cyclohexyl]pentan-3-one

1,5-bis[4-(4-chlorophenyl)cyclohexyl]pentan-3-one (PubChem CID 174614729) has the molecular formula C29H36Cl2O and a molecular weight of 471.51 g/mol. Its IUPAC name is 1,5-bis[4-(4-chlorophenyl)cyclohexyl]pentan-3-one.

Molecular Properties

Compound Name1,5-bis[4-(4-chlorophenyl)cyclohexyl]pentan-3-one
PubChem CID174614729
Molecular FormulaC29H36Cl2O
Molecular Weight471.51 g/mol
Exact Mass470.21
IUPAC Name1,5-bis[4-(4-chlorophenyl)cyclohexyl]pentan-3-one
SMILESO=C(CCC1CCC(c2ccc(Cl)cc2)CC1)CCC1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H36Cl2O/c30-27-15-11-25(12-16-27)23-7-1-21(2-8-23)5-19-29(32)20-6-22-3-9-24(10-4-22)26-13-17-28(31)18-14-26/h11-18,21-24H,1-10,19-20H2
InChIKeyUOLXJFMGOZQEMF-UHFFFAOYSA-N
XLogP9.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(2-bromoethyl)cyclohexyl]-4-(4-chlorophenyl)benzene
CID 23364861
1-chloro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118912523
4-(4-chlorophenyl)cyclohexane-1-carboxylic acid
CID 2735792
1-[4-[(4-butylcyclohexyl)methyl]cyclohexyl]-4-chlorobenzene
CID 139724423
1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one
CID 70444896
2-[2-[4-(4-chlorophenyl)cyclohexyl]ethyl]pyrimidine
CID 174329947
1-(4-chlorophenoxy)-4-cyclopentylbutan-2-one
CID 114192959
1-[4-(4-chlorophenyl)cyclohexyl]pentan-1-one
CID 3104712
1-chloro-4-[(E)-2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethenyl]benzene
CID 67590386
1-(4-butylcyclohexyl)-4-chlorobenzene;1-chloro-4-(4-heptylcyclohexyl)benzene;1-chloro-4-(4-pentylcyclohexyl)benzene;1-chloro-4-(4-propylcyclohexyl)benzene
CID 160958151
1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one
CID 70445108
1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
CID 70444369

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[4-(4-chlorophenyl)cyclohexyl]pentan-3-one?
The IUPAC name of 1,5-bis[4-(4-chlorophenyl)cyclohexyl]pentan-3-one (CID 174614729) is 1,5-bis[4-(4-chlorophenyl)cyclohexyl]pentan-3-one.
What is the SMILES notation for 1,5-bis[4-(4-chlorophenyl)cyclohexyl]pentan-3-one?
The canonical SMILES for 1,5-bis[4-(4-chlorophenyl)cyclohexyl]pentan-3-one is O=C(CCC1CCC(c2ccc(Cl)cc2)CC1)CCC1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1,5-bis[4-(4-chlorophenyl)cyclohexyl]pentan-3-one?
The InChIKey is UOLXJFMGOZQEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2O/c30-27-15-11-25(12-16-27)23-7-1-21(2-8-23)5-19-29(32)20-6-22-3-9-24(10-4-22)26-13-17-28(31)18-14-26/h11-18,21-24H,1-10,19-20H2.
What are the key properties of 1,5-bis[4-(4-chlorophenyl)cyclohexyl]pentan-3-one?
1,5-bis[4-(4-chlorophenyl)cyclohexyl]pentan-3-one has a molecular weight of 471.51 g/mol, XLogP of 9.37, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[4-(4-chlorophenyl)cyclohexyl]pentan-3-one is sourced from PubChem (CID 174614729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).