trans-(2R,5R)-2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one

C24H30O2 — CID 54074286

IUPACtrans-(2R,5R)-2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
SMILESCCCCCc1ccc(-c2ccc([C@@H]3CC[C@@H](OC)C(=O)C3)cc2)cc1
InChIInChI=1S/C24H30O2/c1-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-15-16-24(26-2)23(25)17-22/h7-14,22,24H,3-6,15-17H2,1-2H3/t22-,24-/m1/s1
InChIKeyMIPLUZHERHVKIN-ISKFKSNPSA-N
MW350.50 g/mol
LogP5.94
Rot. Bonds7

About trans-(2R,5R)-2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one

trans-(2R,5R)-2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one (PubChem CID 54074286) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is trans-(2R,5R)-2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,5R)-2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
PubChem CID54074286
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Nametrans-(2R,5R)-2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
SMILESCCCCCc1ccc(-c2ccc([C@@H]3CC[C@@H](OC)C(=O)C3)cc2)cc1
InChIInChI=1S/C24H30O2/c1-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-15-16-24(26-2)23(25)17-22/h7-14,22,24H,3-6,15-17H2,1-2H3/t22-,24-/m1/s1
InChIKeyMIPLUZHERHVKIN-ISKFKSNPSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-Methoxy-1,7-diphenyl-3-heptanone
CID 5319430
(5s)-5-Methoxy-1,7-diphenylhept-3-one
CID 26437440
Ethanone, 1-(1-hydroxy-4-phenylcyclohexyl)-
CID 193111
4-Methoxy-1,6-diphenylhexan-2-one
CID 24881816
6-Methoxy-1,8-diphenyloctan-4-one
CID 24881817
2-Methoxy-4-phenylcyclohexan-1-one
CID 19030151
Methyl 2-(biphenyl-4-yl)cyclohexanecarboxylate
CID 44429392
(5r)-5-Methoxy-1,7-diphenylhept-3-one
CID 26437441
methyl 2-[(1S,2R,6R)-2-(4-fluorophenyl)-4-methyl-6-phenylcyclohex-3-en-1-yl]-2-oxoacetate
CID 168329187
(3,3-Dimethyl-2-oxobutyl) 2-(4-phenylphenyl)acetate
CID 2478796
Ethyl 4-(p-methylphenyl)-2-oxobutyrate
CID 13201329
Methoxy-gona-1,3,5(10)-trien-17-one
CID 129856531

Frequently Asked Questions

What is the IUPAC name of trans-(2R,5R)-2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one?
The IUPAC name of trans-(2R,5R)-2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one (CID 54074286) is trans-(2R,5R)-2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for trans-(2R,5R)-2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one?
The canonical SMILES for trans-(2R,5R)-2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one is CCCCCc1ccc(-c2ccc([C@@H]3CC[C@@H](OC)C(=O)C3)cc2)cc1.
What is the InChIKey of trans-(2R,5R)-2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one?
The InChIKey is MIPLUZHERHVKIN-ISKFKSNPSA-N. The full InChI is InChI=1S/C24H30O2/c1-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)22-15-16-24(26-2)23(25)17-22/h7-14,22,24H,3-6,15-17H2,1-2H3/t22-,24-/m1/s1.
What are the key properties of trans-(2R,5R)-2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one?
trans-(2R,5R)-2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one has a molecular weight of 350.50 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,5R)-2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 54074286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).