trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one

C25H32O2 — CID 70371362

IUPACtrans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
SMILESCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(OCCC)cc3)cc2)C(=O)C1
InChIInChI=1S/C25H32O2/c1-3-5-6-19-7-16-24(25(26)18-19)22-10-8-20(9-11-22)21-12-14-23(15-13-21)27-17-4-2/h8-15,19,24H,3-7,16-18H2,1-2H3/t19-,24+/m0/s1
InChIKeyGYMZUPAFPBJUPZ-YADARESESA-N
MW364.53 g/mol
LogP6.79
Rot. Bonds8

About trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one

trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one (PubChem CID 70371362) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
PubChem CID70371362
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Nametrans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
SMILESCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(OCCC)cc3)cc2)C(=O)C1
InChIInChI=1S/C25H32O2/c1-3-5-6-19-7-16-24(25(26)18-19)22-10-8-20(9-11-22)21-12-14-23(15-13-21)27-17-4-2/h8-15,19,24H,3-7,16-18H2,1-2H3/t19-,24+/m0/s1
InChIKeyGYMZUPAFPBJUPZ-YADARESESA-N
XLogP6.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one
CID 70371409
trans-(2R,5S)-2-[4-(4-pentoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371425
trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one
CID 54311381
trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371331
5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one
CID 23041220
5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
CID 23041288
2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one
CID 23041574
5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 23041099
5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one
CID 23041333
5-methyl-2-(4-propoxyphenyl)cyclohexan-1-one
CID 23041608
4-[(1R,4S)-4-butyl-2-oxocyclohexyl]benzonitrile
CID 70371218
5-butyl-2-(4-propylphenyl)cyclohexan-1-one
CID 23041151

Frequently Asked Questions

What is the IUPAC name of trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one?
The IUPAC name of trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one (CID 70371362) is trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one?
The canonical SMILES for trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one is CCCC[C@H]1CC[C@H](c2ccc(-c3ccc(OCCC)cc3)cc2)C(=O)C1.
What is the InChIKey of trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one?
The InChIKey is GYMZUPAFPBJUPZ-YADARESESA-N. The full InChI is InChI=1S/C25H32O2/c1-3-5-6-19-7-16-24(25(26)18-19)22-10-8-20(9-11-22)21-12-14-23(15-13-21)27-17-4-2/h8-15,19,24H,3-7,16-18H2,1-2H3/t19-,24+/m0/s1.
What are the key properties of trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one?
trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one has a molecular weight of 364.53 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 70371362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).