1-[4-[4-(4-propanoylcyclohexyl)phenyl]phenyl]butan-1-one

C25H30O2 — CID 70445259

IUPAC1-[4-[4-(4-propanoylcyclohexyl)phenyl]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(-c2ccc(C3CCC(C(=O)CC)CC3)cc2)cc1
InChIInChI=1S/C25H30O2/c1-3-5-25(27)23-16-12-21(13-17-23)19-8-6-18(7-9-19)20-10-14-22(15-11-20)24(26)4-2/h6-9,12-13,16-17,20,22H,3-5,10-11,14-15H2,1-2H3
InChIKeyQLAQTAOLFWPOQG-UHFFFAOYSA-N
MW362.51 g/mol
LogP6.59
Rot. Bonds7

About 1-[4-[4-(4-propanoylcyclohexyl)phenyl]phenyl]butan-1-one

1-[4-[4-(4-propanoylcyclohexyl)phenyl]phenyl]butan-1-one (PubChem CID 70445259) has the molecular formula C25H30O2 and a molecular weight of 362.51 g/mol. Its IUPAC name is 1-[4-[4-(4-propanoylcyclohexyl)phenyl]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-propanoylcyclohexyl)phenyl]phenyl]butan-1-one
PubChem CID70445259
Molecular FormulaC25H30O2
Molecular Weight362.51 g/mol
Exact Mass362.22
IUPAC Name1-[4-[4-(4-propanoylcyclohexyl)phenyl]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(-c2ccc(C3CCC(C(=O)CC)CC3)cc2)cc1
InChIInChI=1S/C25H30O2/c1-3-5-25(27)23-16-12-21(13-17-23)19-8-6-18(7-9-19)20-10-14-22(15-11-20)24(26)4-2/h6-9,12-13,16-17,20,22H,3-5,10-11,14-15H2,1-2H3
InChIKeyQLAQTAOLFWPOQG-UHFFFAOYSA-N
XLogP6.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-butanoylphenyl)cyclohexyl]hexan-1-one
CID 70444169
1-[4-[4-(4-pentanoylcyclohexyl)phenyl]cyclohexyl]pentan-1-one
CID 101058020
1-(4-phenylcyclohexyl)propan-1-one
CID 13042788
1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one
CID 70445056
1-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
CID 20503085
1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one
CID 70444310
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933
1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
CID 20503090
1-(4-cyclohexylphenyl)octan-1-one
CID 63491113
1-[4-(4-chlorophenyl)cyclohexyl]pentan-1-one
CID 3104712
1-[4-(4-propylcyclohexyl)phenyl]hexane-1,3-dione
CID 20503141
4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione
CID 20503066

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-propanoylcyclohexyl)phenyl]phenyl]butan-1-one?
The IUPAC name of 1-[4-[4-(4-propanoylcyclohexyl)phenyl]phenyl]butan-1-one (CID 70445259) is 1-[4-[4-(4-propanoylcyclohexyl)phenyl]phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[4-(4-propanoylcyclohexyl)phenyl]phenyl]butan-1-one?
The canonical SMILES for 1-[4-[4-(4-propanoylcyclohexyl)phenyl]phenyl]butan-1-one is CCCC(=O)c1ccc(-c2ccc(C3CCC(C(=O)CC)CC3)cc2)cc1.
What is the InChIKey of 1-[4-[4-(4-propanoylcyclohexyl)phenyl]phenyl]butan-1-one?
The InChIKey is QLAQTAOLFWPOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O2/c1-3-5-25(27)23-16-12-21(13-17-23)19-8-6-18(7-9-19)20-10-14-22(15-11-20)24(26)4-2/h6-9,12-13,16-17,20,22H,3-5,10-11,14-15H2,1-2H3.
What are the key properties of 1-[4-[4-(4-propanoylcyclohexyl)phenyl]phenyl]butan-1-one?
1-[4-[4-(4-propanoylcyclohexyl)phenyl]phenyl]butan-1-one has a molecular weight of 362.51 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-propanoylcyclohexyl)phenyl]phenyl]butan-1-one is sourced from PubChem (CID 70445259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).