(1-ethoxy-1-oxo-2-phenylpropan-2-yl) 4-propylbenzoate

C21H24O4 — CID 175353195

IUPAC(1-ethoxy-1-oxo-2-phenylpropan-2-yl) 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC(C)(C(=O)OCC)c2ccccc2)cc1
InChIInChI=1S/C21H24O4/c1-4-9-16-12-14-17(15-13-16)19(22)25-21(3,20(23)24-5-2)18-10-7-6-8-11-18/h6-8,10-15H,4-5,9H2,1-3H3
InChIKeyJTTSBBQSQJENNR-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.27
Rot. Bonds7

About (1-ethoxy-1-oxo-2-phenylpropan-2-yl) 4-propylbenzoate

(1-ethoxy-1-oxo-2-phenylpropan-2-yl) 4-propylbenzoate (PubChem CID 175353195) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (1-ethoxy-1-oxo-2-phenylpropan-2-yl) 4-propylbenzoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxo-2-phenylpropan-2-yl) 4-propylbenzoate
PubChem CID175353195
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(1-ethoxy-1-oxo-2-phenylpropan-2-yl) 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC(C)(C(=O)OCC)c2ccccc2)cc1
InChIInChI=1S/C21H24O4/c1-4-9-16-12-14-17(15-13-16)19(22)25-21(3,20(23)24-5-2)18-10-7-6-8-11-18/h6-8,10-15H,4-5,9H2,1-3H3
InChIKeyJTTSBBQSQJENNR-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-phenyl-1-(4-propylphenyl)propan-1-one
CID 116563828
(3-oxo-2-phenylbutan-2-yl) benzoate
CID 102265108
ethyl 4-hydroxybenzoate;propylbenzene
CID 174891390
ethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate
CID 122588545
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
O-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate
CID 142771365
tert-butyl carbamate;propylbenzene
CID 146635957
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
ethane;4-propylbenzoic acid
CID 91047964
ethyl 2-oxo-2-(4-propylphenyl)acetate
CID 2758899
4-amino-3,3-dimethyl-1-(4-propylphenyl)butan-1-one
CID 116916455
tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate
CID 162398541

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxo-2-phenylpropan-2-yl) 4-propylbenzoate?
The IUPAC name of (1-ethoxy-1-oxo-2-phenylpropan-2-yl) 4-propylbenzoate (CID 175353195) is (1-ethoxy-1-oxo-2-phenylpropan-2-yl) 4-propylbenzoate.
What is the SMILES notation for (1-ethoxy-1-oxo-2-phenylpropan-2-yl) 4-propylbenzoate?
The canonical SMILES for (1-ethoxy-1-oxo-2-phenylpropan-2-yl) 4-propylbenzoate is CCCc1ccc(C(=O)OC(C)(C(=O)OCC)c2ccccc2)cc1.
What is the InChIKey of (1-ethoxy-1-oxo-2-phenylpropan-2-yl) 4-propylbenzoate?
The InChIKey is JTTSBBQSQJENNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-4-9-16-12-14-17(15-13-16)19(22)25-21(3,20(23)24-5-2)18-10-7-6-8-11-18/h6-8,10-15H,4-5,9H2,1-3H3.
What are the key properties of (1-ethoxy-1-oxo-2-phenylpropan-2-yl) 4-propylbenzoate?
(1-ethoxy-1-oxo-2-phenylpropan-2-yl) 4-propylbenzoate has a molecular weight of 340.42 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxo-2-phenylpropan-2-yl) 4-propylbenzoate is sourced from PubChem (CID 175353195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).