[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate

C25H22O5 — CID 2606590

IUPAC[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate
SMILESCCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H22O5/c1-3-29-22-15-13-19(14-16-22)23(26)17(2)30-25(28)21-11-9-20(10-12-21)24(27)18-7-5-4-6-8-18/h4-17H,3H2,1-2H3/t17-/m1/s1
InChIKeyHMVXXFQANQTMFO-QGZVFWFLSA-N
MW402.45 g/mol
LogP4.74
Rot. Bonds8

About [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate

[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate (PubChem CID 2606590) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate
PubChem CID2606590
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Name[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate
SMILESCCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H22O5/c1-3-29-22-15-13-19(14-16-22)23(26)17(2)30-25(28)21-11-9-20(10-12-21)24(27)18-7-5-4-6-8-18/h4-17H,3H2,1-2H3/t17-/m1/s1
InChIKeyHMVXXFQANQTMFO-QGZVFWFLSA-N
XLogP4.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 7222135
[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 42040137
(1-oxo-1-phenylpropan-2-yl) 4-prop-2-enoxybenzoate
CID 55569795
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
(1-oxo-1-phenylpropan-2-yl) 3-(4-ethoxyphenoxy)propanoate
CID 55317467
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275153
[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-benzamidopropanoate
CID 42898251
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476756
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203723
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558734
(1-oxo-1-phenylpropan-2-yl) 2-(4-ethylphenoxy)acetate
CID 55316789
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7815167

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate?
The IUPAC name of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate (CID 2606590) is [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate.
What is the SMILES notation for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate?
The canonical SMILES for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate is CCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate?
The InChIKey is HMVXXFQANQTMFO-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22O5/c1-3-29-22-15-13-19(14-16-22)23(26)17(2)30-25(28)21-11-9-20(10-12-21)24(27)18-7-5-4-6-8-18/h4-17H,3H2,1-2H3/t17-/m1/s1.
What are the key properties of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate?
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate has a molecular weight of 402.45 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate is sourced from PubChem (CID 2606590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).