ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate

C19H20O4 — CID 20814225

IUPACethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(C)c(OCc2ccccc2)c1
InChIInChI=1S/C19H20O4/c1-3-22-19(21)12-17(20)16-10-9-14(2)18(11-16)23-13-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3
InChIKeyDYQZKHQHHFZYDJ-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.71
Rot. Bonds7

About ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate

ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate (PubChem CID 20814225) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate
PubChem CID20814225
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Nameethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(C)c(OCc2ccccc2)c1
InChIInChI=1S/C19H20O4/c1-3-22-19(21)12-17(20)16-10-9-14(2)18(11-16)23-13-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3
InChIKeyDYQZKHQHHFZYDJ-UHFFFAOYSA-N
XLogP3.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.71
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-amino-1-(4-methyl-3-phenylmethoxyphenyl)ethanone
CID 117391400
ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 10741488
ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate
CID 117480834
methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 142350282
CID 6332799
CID 6332799
ethyl 2-amino-3-(4-methyl-3-phenylmethoxyphenyl)propanoate
CID 144719358
2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone
CID 88950115
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate
CID 90110270
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
diethyl 2-[2-(4-methoxy-3-phenylmethoxyphenyl)-2-oxoethyl]propanedioate
CID 102243693
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate (CID 20814225) is ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc(C)c(OCc2ccccc2)c1.
What is the InChIKey of ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate?
The InChIKey is DYQZKHQHHFZYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-3-22-19(21)12-17(20)16-10-9-14(2)18(11-16)23-13-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3.
What are the key properties of ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate?
ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate has a molecular weight of 312.37 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 20814225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).