1-[2-ethyl-4-[[4-(3-methylhexan-3-yl)phenyl]methyl]phenyl]propan-1-one

C25H34O — CID 123844311

IUPAC1-[2-ethyl-4-[[4-(3-methylhexan-3-yl)phenyl]methyl]phenyl]propan-1-one
SMILESCCCC(C)(CC)c1ccc(Cc2ccc(C(=O)CC)c(CC)c2)cc1
InChIInChI=1S/C25H34O/c1-6-16-25(5,9-4)22-13-10-19(11-14-22)17-20-12-15-23(24(26)8-3)21(7-2)18-20/h10-15,18H,6-9,16-17H2,1-5H3
InChIKeyOGYQDQNPHIJJBU-UHFFFAOYSA-N
MW350.55 g/mol
LogP6.90
Rot. Bonds9

About 1-[2-ethyl-4-[[4-(3-methylhexan-3-yl)phenyl]methyl]phenyl]propan-1-one

1-[2-ethyl-4-[[4-(3-methylhexan-3-yl)phenyl]methyl]phenyl]propan-1-one (PubChem CID 123844311) has the molecular formula C25H34O and a molecular weight of 350.55 g/mol. Its IUPAC name is 1-[2-ethyl-4-[[4-(3-methylhexan-3-yl)phenyl]methyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-ethyl-4-[[4-(3-methylhexan-3-yl)phenyl]methyl]phenyl]propan-1-one
PubChem CID123844311
Molecular FormulaC25H34O
Molecular Weight350.55 g/mol
Exact Mass350.26
IUPAC Name1-[2-ethyl-4-[[4-(3-methylhexan-3-yl)phenyl]methyl]phenyl]propan-1-one
SMILESCCCC(C)(CC)c1ccc(Cc2ccc(C(=O)CC)c(CC)c2)cc1
InChIInChI=1S/C25H34O/c1-6-16-25(5,9-4)22-13-10-19(11-14-22)17-20-12-15-23(24(26)8-3)21(7-2)18-20/h10-15,18H,6-9,16-17H2,1-5H3
InChIKeyOGYQDQNPHIJJBU-UHFFFAOYSA-N
XLogP6.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-3-[4-(3-methylhexan-3-yl)phenyl]pentan-2-one
CID 156899114
1-ethyl-4-(3-methylpentan-3-yl)benzene
CID 154560765
1-[2-hydroxy-5-[2-(4-hydroxy-3-propanoylphenyl)propan-2-yl]phenyl]propan-1-one
CID 134105467
1-(2-amino-4-tert-butylphenyl)propan-1-one
CID 23265761
[2-acetyloxy-4-(3-methylhexan-3-yl)phenyl] acetate
CID 146324453
4-tert-butyl-2-ethylbenzenecarbothioic S-acid
CID 23337774
1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 71048144
2-(4-tert-butylphenyl)-1-(2-ethylphenyl)ethanone
CID 114967852
1-(2,4-dibenzylphenyl)ethanone
CID 70182248
1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentan-1-one
CID 91584767
2-(2,2-dimethylpropanoyl)-5-propanoylterephthalic acid
CID 70908358
4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]pentan-2-yl]phenyl]methyl]aniline
CID 22315966

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-4-[[4-(3-methylhexan-3-yl)phenyl]methyl]phenyl]propan-1-one?
The IUPAC name of 1-[2-ethyl-4-[[4-(3-methylhexan-3-yl)phenyl]methyl]phenyl]propan-1-one (CID 123844311) is 1-[2-ethyl-4-[[4-(3-methylhexan-3-yl)phenyl]methyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[2-ethyl-4-[[4-(3-methylhexan-3-yl)phenyl]methyl]phenyl]propan-1-one?
The canonical SMILES for 1-[2-ethyl-4-[[4-(3-methylhexan-3-yl)phenyl]methyl]phenyl]propan-1-one is CCCC(C)(CC)c1ccc(Cc2ccc(C(=O)CC)c(CC)c2)cc1.
What is the InChIKey of 1-[2-ethyl-4-[[4-(3-methylhexan-3-yl)phenyl]methyl]phenyl]propan-1-one?
The InChIKey is OGYQDQNPHIJJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O/c1-6-16-25(5,9-4)22-13-10-19(11-14-22)17-20-12-15-23(24(26)8-3)21(7-2)18-20/h10-15,18H,6-9,16-17H2,1-5H3.
What are the key properties of 1-[2-ethyl-4-[[4-(3-methylhexan-3-yl)phenyl]methyl]phenyl]propan-1-one?
1-[2-ethyl-4-[[4-(3-methylhexan-3-yl)phenyl]methyl]phenyl]propan-1-one has a molecular weight of 350.55 g/mol, XLogP of 6.90, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-4-[[4-(3-methylhexan-3-yl)phenyl]methyl]phenyl]propan-1-one is sourced from PubChem (CID 123844311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).