5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one

C22H26O2 — CID 23041288

IUPAC5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
SMILESCCCOc1ccc(-c2ccc(C3CCC(C)CC3=O)cc2)cc1
InChIInChI=1S/C22H26O2/c1-3-14-24-20-11-9-18(10-12-20)17-5-7-19(8-6-17)21-13-4-16(2)15-22(21)23/h5-12,16,21H,3-4,13-15H2,1-2H3
InChIKeyLZKASBWNBFPMQI-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.62
Rot. Bonds5

About 5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one

5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one (PubChem CID 23041288) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
PubChem CID23041288
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
SMILESCCCOc1ccc(-c2ccc(C3CCC(C)CC3=O)cc2)cc1
InChIInChI=1S/C22H26O2/c1-3-14-24-20-11-9-18(10-12-20)17-5-7-19(8-6-17)21-13-4-16(2)15-22(21)23/h5-12,16,21H,3-4,13-15H2,1-2H3
InChIKeyLZKASBWNBFPMQI-UHFFFAOYSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-2-(4-propoxyphenyl)cyclohexan-1-one
CID 23041608
2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one
CID 23041574
5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one
CID 23041333
trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
CID 70371362
5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one
CID 23041220
trans-(2R,5S)-2-[4-(4-pentoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371425
trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371331
trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one
CID 70371409
trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one
CID 54311381
5-methyl-2-(4-propylphenyl)cyclohexan-1-one
CID 23041135
5-methyl-2-(4-pentylphenyl)cyclohexan-1-one
CID 23041298
2,2-diethyl-3-(4-propoxyphenyl)cyclobutan-1-one
CID 81414984

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one?
The IUPAC name of 5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one (CID 23041288) is 5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for 5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one?
The canonical SMILES for 5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one is CCCOc1ccc(-c2ccc(C3CCC(C)CC3=O)cc2)cc1.
What is the InChIKey of 5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one?
The InChIKey is LZKASBWNBFPMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-3-14-24-20-11-9-18(10-12-20)17-5-7-19(8-6-17)21-13-4-16(2)15-22(21)23/h5-12,16,21H,3-4,13-15H2,1-2H3.
What are the key properties of 5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one?
5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one has a molecular weight of 322.45 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 23041288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).