ethyl 2-acetyl-3-methyl-5-phenylbenzoate

C18H18O3 — CID 122378323

IUPACethyl 2-acetyl-3-methyl-5-phenylbenzoate
SMILESCCOC(=O)c1cc(-c2ccccc2)cc(C)c1C(C)=O
InChIInChI=1S/C18H18O3/c1-4-21-18(20)16-11-15(14-8-6-5-7-9-14)10-12(2)17(16)13(3)19/h5-11H,4H2,1-3H3
InChIKeyYECAEHRMGAVAHX-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.04
Rot. Bonds4

About ethyl 2-acetyl-3-methyl-5-phenylbenzoate

ethyl 2-acetyl-3-methyl-5-phenylbenzoate (PubChem CID 122378323) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 2-acetyl-3-methyl-5-phenylbenzoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-methyl-5-phenylbenzoate
PubChem CID122378323
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Nameethyl 2-acetyl-3-methyl-5-phenylbenzoate
SMILESCCOC(=O)c1cc(-c2ccccc2)cc(C)c1C(C)=O
InChIInChI=1S/C18H18O3/c1-4-21-18(20)16-11-15(14-8-6-5-7-9-14)10-12(2)17(16)13(3)19/h5-11H,4H2,1-3H3
InChIKeyYECAEHRMGAVAHX-UHFFFAOYSA-N
XLogP4.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,5-dimethyl-3,4-diphenylbenzoate
CID 102473305
methyl 2,6-dimethyl-4-phenylbenzoate
CID 10376998
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-azulen-2-ylbenzoate
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ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
CID 86237031
ethyl 2-ethoxy-4-phenylbenzoate
CID 22494159
ethyl 2-acetyl-3-chloro-5-phenylmethoxybenzoate
CID 91863418
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
ethyl 6,8-dimethyl-3-phenylquinoline-5-carboxylate
CID 125495045
ethyl 2-methyl-6-phenylbenzoate
CID 86249615

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-methyl-5-phenylbenzoate?
The IUPAC name of ethyl 2-acetyl-3-methyl-5-phenylbenzoate (CID 122378323) is ethyl 2-acetyl-3-methyl-5-phenylbenzoate.
What is the SMILES notation for ethyl 2-acetyl-3-methyl-5-phenylbenzoate?
The canonical SMILES for ethyl 2-acetyl-3-methyl-5-phenylbenzoate is CCOC(=O)c1cc(-c2ccccc2)cc(C)c1C(C)=O.
What is the InChIKey of ethyl 2-acetyl-3-methyl-5-phenylbenzoate?
The InChIKey is YECAEHRMGAVAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-4-21-18(20)16-11-15(14-8-6-5-7-9-14)10-12(2)17(16)13(3)19/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 2-acetyl-3-methyl-5-phenylbenzoate?
ethyl 2-acetyl-3-methyl-5-phenylbenzoate has a molecular weight of 282.34 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-methyl-5-phenylbenzoate is sourced from PubChem (CID 122378323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).