[(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate

C29H24O5 — CID 126186245

IUPAC[(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate
SMILESCOc1ccccc1OCc1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H24O5/c1-32-25-14-8-9-15-26(25)33-20-21-16-18-24(19-17-21)29(31)34-28(23-12-6-3-7-13-23)27(30)22-10-4-2-5-11-22/h2-19,28H,20H2,1H3/t28-/m0/s1
InChIKeyRFXNZZPRPUGEAL-NDEPHWFRSA-N
MW452.51 g/mol
LogP6.06
Rot. Bonds9

About [(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate

[(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate (PubChem CID 126186245) has the molecular formula C29H24O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is [(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate.

Molecular Properties

Compound Name[(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate
PubChem CID126186245
Molecular FormulaC29H24O5
Molecular Weight452.51 g/mol
Exact Mass452.16
IUPAC Name[(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate
SMILESCOc1ccccc1OCc1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H24O5/c1-32-25-14-8-9-15-26(25)33-20-21-16-18-24(19-17-21)29(31)34-28(23-12-6-3-7-13-23)27(30)22-10-4-2-5-11-22/h2-19,28H,20H2,1H3/t28-/m0/s1
InChIKeyRFXNZZPRPUGEAL-NDEPHWFRSA-N
XLogP6.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate with MolForge

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Related Compounds

[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126188436
(2-oxo-1,2-diphenylethyl) 3,4-dimethoxybenzoate
CID 19132863
[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126185857
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 2926237
[(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate
CID 126185839
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196715
[(1S)-2-oxo-1,2-diphenylethyl] 4-(dimethylamino)benzoate
CID 1296728
(2-oxo-1,2-diphenylethyl) 3,5-dimethoxybenzoate
CID 23855920
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126182165
propan-2-yl 4-methoxy-3-phenylmethoxybenzoate
CID 82186215
(4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126187152

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate?
The IUPAC name of [(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate (CID 126186245) is [(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate.
What is the SMILES notation for [(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate?
The canonical SMILES for [(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate is COc1ccccc1OCc1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate?
The InChIKey is RFXNZZPRPUGEAL-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H24O5/c1-32-25-14-8-9-15-26(25)33-20-21-16-18-24(19-17-21)29(31)34-28(23-12-6-3-7-13-23)27(30)22-10-4-2-5-11-22/h2-19,28H,20H2,1H3/t28-/m0/s1.
What are the key properties of [(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate?
[(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate has a molecular weight of 452.51 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate is sourced from PubChem (CID 126186245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).