[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate

C25H24O5 — CID 7222135

IUPAC[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
SMILESCCOc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H24O5/c1-3-28-22-13-9-20(10-14-22)24(26)18(2)30-25(27)21-11-15-23(16-12-21)29-17-19-7-5-4-6-8-19/h4-16,18H,3,17H2,1-2H3/t18-/m0/s1
InChIKeyJLVKTTJEJKBCMC-SFHVURJKSA-N
MW404.46 g/mol
LogP5.09
Rot. Bonds9

About [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate

[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate (PubChem CID 7222135) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
PubChem CID7222135
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Name[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
SMILESCCOc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H24O5/c1-3-28-22-13-9-20(10-14-22)24(26)18(2)30-25(27)21-11-15-23(16-12-21)29-17-19-7-5-4-6-8-19/h4-16,18H,3,17H2,1-2H3/t18-/m0/s1
InChIKeyJLVKTTJEJKBCMC-SFHVURJKSA-N
XLogP5.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606590
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 14985162
[1-(dimethylamino)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 55392511
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-phenylmethoxybenzoate
CID 46810938
propan-2-yl 4-(phenoxymethyl)benzoate
CID 55357147
[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 42040137
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805
(1-oxo-1-phenylpropan-2-yl) 4-prop-2-enoxybenzoate
CID 55569795
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] benzoate
CID 7514975
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-methoxybenzoate
CID 7872698

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate?
The IUPAC name of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate (CID 7222135) is [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate.
What is the SMILES notation for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate?
The canonical SMILES for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate is CCOc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate?
The InChIKey is JLVKTTJEJKBCMC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24O5/c1-3-28-22-13-9-20(10-14-22)24(26)18(2)30-25(27)21-11-15-23(16-12-21)29-17-19-7-5-4-6-8-19/h4-16,18H,3,17H2,1-2H3/t18-/m0/s1.
What are the key properties of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate?
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate has a molecular weight of 404.46 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate is sourced from PubChem (CID 7222135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).