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

C24H30O2 — CID 67767456

IUPAC2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
SMILESCCCCCc1ccc(-c2ccc(C3CCC(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
InChIKeyMIPLUZHERHVKIN-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.94
Rot. Bonds7

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

2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one (PubChem CID 67767456) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is 2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
PubChem CID67767456
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
SMILESCCCCCc1ccc(-c2ccc(C3CCC(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
InChIKeyMIPLUZHERHVKIN-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one?
The IUPAC name of 2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one (CID 67767456) is 2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for 2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one?
The canonical SMILES for 2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one is CCCCCc1ccc(-c2ccc(C3CCC(OC)C(=O)C3)cc2)cc1.
What is the InChIKey of 2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one?
The InChIKey is MIPLUZHERHVKIN-UHFFFAOYSA-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.
What are the key properties of 2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one?
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 2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 67767456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).