ethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate

C21H24O4 — CID 118440277

IUPACethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate
SMILESCCOC(=O)C(CCc1ccc(OC)cc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24O4/c1-4-25-21(23)19(20(22)17-10-5-15(2)6-11-17)14-9-16-7-12-18(24-3)13-8-16/h5-8,10-13,19H,4,9,14H2,1-3H3
InChIKeySXCJGBYNHUBAGX-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.00
Rot. Bonds8

About ethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate

ethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate (PubChem CID 118440277) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate
PubChem CID118440277
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Nameethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate
SMILESCCOC(=O)C(CCc1ccc(OC)cc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24O4/c1-4-25-21(23)19(20(22)17-10-5-15(2)6-11-17)14-9-16-7-12-18(24-3)13-8-16/h5-8,10-13,19H,4,9,14H2,1-3H3
InChIKeySXCJGBYNHUBAGX-UHFFFAOYSA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.00
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

ethyl 2-(4-methoxybenzoyl)octanoate
CID 71505430
ethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate
CID 176573957
ethyl (2R)-2-hydroxy-4-(4-methoxyphenyl)butanoate
CID 102317664
methyl 4-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]butanoate
CID 176574026
ethyl 2-(4-methylbenzoyl)-4-oxopentanoate
CID 178031429
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
ethyl 2-hydroxy-5-(4-methoxyphenyl)-3-methylpentanoate
CID 66289830
4-(4-methoxyphenyl)-2-methyl-1-phenylbutan-1-one
CID 104845102
ethyl (3R)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 10015086
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
ethyl 2-[4-(4-methoxyphenyl)butan-2-ylamino]-2-oxoacetate
CID 54351907

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate (CID 118440277) is ethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate is CCOC(=O)C(CCc1ccc(OC)cc1)C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate?
The InChIKey is SXCJGBYNHUBAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-4-25-21(23)19(20(22)17-10-5-15(2)6-11-17)14-9-16-7-12-18(24-3)13-8-16/h5-8,10-13,19H,4,9,14H2,1-3H3.
What are the key properties of ethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate?
ethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate has a molecular weight of 340.42 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate is sourced from PubChem (CID 118440277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).