methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate

C21H24O4 — CID 58031954

IUPACmethyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)C(Cc1ccc(C)cc1)(Cc1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C21H24O4/c1-15-5-7-17(8-6-15)13-21(16(2)22,20(23)25-4)14-18-9-11-19(24-3)12-10-18/h5-12H,13-14H2,1-4H3
InChIKeyAEUDRIQBFCITBA-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.54
Rot. Bonds7

About methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate

methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate (PubChem CID 58031954) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate
PubChem CID58031954
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Namemethyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)C(Cc1ccc(C)cc1)(Cc1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C21H24O4/c1-15-5-7-17(8-6-15)13-21(16(2)22,20(23)25-4)14-18-9-11-19(24-3)12-10-18/h5-12H,13-14H2,1-4H3
InChIKeyAEUDRIQBFCITBA-UHFFFAOYSA-N
XLogP3.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid
CID 58403888
2-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxobutanoic acid
CID 70261554
3-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 67840542
2-(4-methoxyphenyl)-1-(4-methylphenyl)propan-2-ol
CID 60798775
diethyl 2-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenyl)methyl]propanedioate
CID 11759916
2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 142729709
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
3,3-dimethyl-4-(4-methylphenyl)butan-2-one
CID 15767343
1-(113C)methoxy-4-methylbenzene
CID 166176950
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
3-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 131843624
methyl 2-[(4-methoxyphenyl)methoxy]-2-methylpropanoate
CID 59570909

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate?
The IUPAC name of methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate (CID 58031954) is methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate is COC(=O)C(Cc1ccc(C)cc1)(Cc1ccc(OC)cc1)C(C)=O.
What is the InChIKey of methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate?
The InChIKey is AEUDRIQBFCITBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-15-5-7-17(8-6-15)13-21(16(2)22,20(23)25-4)14-18-9-11-19(24-3)12-10-18/h5-12H,13-14H2,1-4H3.
What are the key properties of methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate?
methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate has a molecular weight of 340.42 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 58031954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).