ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate

C18H18O4 — CID 117480834

IUPACethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C)c(OCc2ccccc2)c1
InChIInChI=1S/C18H18O4/c1-3-21-18(20)17(19)15-10-9-13(2)16(11-15)22-12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChIKeyNJRQASLVCWJSRE-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.32
Rot. Bonds6

About ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate

ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate (PubChem CID 117480834) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate
PubChem CID117480834
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Nameethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C)c(OCc2ccccc2)c1
InChIInChI=1S/C18H18O4/c1-3-21-18(20)17(19)15-10-9-13(2)16(11-15)22-12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChIKeyNJRQASLVCWJSRE-UHFFFAOYSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
CID 117486957
ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate
CID 20814225
2-amino-1-(4-methyl-3-phenylmethoxyphenyl)ethanone
CID 117391400
ethyl 2-amino-3-(4-methyl-3-phenylmethoxyphenyl)propanoate
CID 144719358
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
ethyl 2-oxo-2-phenylacetate
CID 15349
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
4-methyl-3-(phenylmethoxymethoxy)benzoic acid
CID 102939348
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate (CID 117480834) is ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc(C)c(OCc2ccccc2)c1.
What is the InChIKey of ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate?
The InChIKey is NJRQASLVCWJSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-3-21-18(20)17(19)15-10-9-13(2)16(11-15)22-12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate?
ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate has a molecular weight of 298.34 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 117480834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).