ethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one

C21H30O2 — CID 145125132

IUPACethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one
SMILESCC.CC.COc1ccc(CCC(=O)c2ccccc2C)cc1
InChIInChI=1S/C17H18O2.2C2H6/c1-13-5-3-4-6-16(13)17(18)12-9-14-7-10-15(19-2)11-8-14;2*1-2/h3-8,10-11H,9,12H2,1-2H3;2*1-2H3
InChIKeyIRFDZQYAGPQPDF-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.87
Rot. Bonds5

About ethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one

ethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one (PubChem CID 145125132) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is ethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Nameethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one
PubChem CID145125132
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Nameethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one
SMILESCC.CC.COc1ccc(CCC(=O)c2ccccc2C)cc1
InChIInChI=1S/C17H18O2.2C2H6/c1-13-5-3-4-6-16(13)17(18)12-9-14-7-10-15(19-2)11-8-14;2*1-2/h3-8,10-11H,9,12H2,1-2H3;2*1-2H3
InChIKeyIRFDZQYAGPQPDF-UHFFFAOYSA-N
XLogP5.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-4-(2-methylphenyl)-4-oxobutanamide
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1-[2-(2-aminoethyl)phenyl]-3-(4-methoxyphenyl)propan-1-one
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1-(2-methylphenyl)-4-phenylbutan-1-one
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1-(2-chloro-4-methylphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 106864975
1-(1,3-dimethylpyrazol-4-yl)-3-(4-methoxyphenyl)propan-1-one
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4-(diethylamino)-1-[2-[(4-methoxyphenyl)methyl]phenyl]butan-1-one
CID 148644634
2-(5-methoxyindol-1-yl)-1-(2-methylphenyl)ethanone
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3-(3-aminophenyl)-1-(2-methylphenyl)propan-1-one
CID 116603454
potassium 3-(4-methoxyphenyl)propanoate
CID 146050841

Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one?
The IUPAC name of ethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one (CID 145125132) is ethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one.
What is the SMILES notation for ethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one?
The canonical SMILES for ethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one is CC.CC.COc1ccc(CCC(=O)c2ccccc2C)cc1.
What is the InChIKey of ethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one?
The InChIKey is IRFDZQYAGPQPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2.2C2H6/c1-13-5-3-4-6-16(13)17(18)12-9-14-7-10-15(19-2)11-8-14;2*1-2/h3-8,10-11H,9,12H2,1-2H3;2*1-2H3.
What are the key properties of ethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one?
ethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one has a molecular weight of 314.47 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 145125132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).