[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate

C30H26O4 — CID 126185857

IUPAC[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
SMILESCc1ccc(OCc2ccc(C(=O)O[C@@H](C(=O)c3ccc(C)cc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H26O4/c1-21-8-14-24(15-9-21)28(31)29(25-6-4-3-5-7-25)34-30(32)26-16-12-23(13-17-26)20-33-27-18-10-22(2)11-19-27/h3-19,29H,20H2,1-2H3/t29-/m1/s1
InChIKeyQLJCREXNCHTKAF-GDLZYMKVSA-N
MW450.53 g/mol
LogP6.66
Rot. Bonds8

About [(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate

[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate (PubChem CID 126185857) has the molecular formula C30H26O4 and a molecular weight of 450.53 g/mol. Its IUPAC name is [(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate.

Molecular Properties

Compound Name[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
PubChem CID126185857
Molecular FormulaC30H26O4
Molecular Weight450.53 g/mol
Exact Mass450.18
IUPAC Name[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
SMILESCc1ccc(OCc2ccc(C(=O)O[C@@H](C(=O)c3ccc(C)cc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H26O4/c1-21-8-14-24(15-9-21)28(31)29(25-6-4-3-5-7-25)34-30(32)26-16-12-23(13-17-26)20-33-27-18-10-22(2)11-19-27/h3-19,29H,20H2,1-2H3/t29-/m1/s1
InChIKeyQLJCREXNCHTKAF-GDLZYMKVSA-N
XLogP6.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126182165
[(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate
CID 126185839
[(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126186245
propan-2-yl 4-(phenoxymethyl)benzoate
CID 55357147
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
[(1R)-2-oxo-1,2-diphenylethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 126189341
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-phenylacetate
CID 2926303
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 2926237
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126188436
benzhydryl 4-[(4-bromophenoxy)methyl]benzoate
CID 126182392
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 7222135
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2,2-diphenylacetate
CID 2926355

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate?
The IUPAC name of [(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate (CID 126185857) is [(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate.
What is the SMILES notation for [(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate?
The canonical SMILES for [(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate is Cc1ccc(OCc2ccc(C(=O)O[C@@H](C(=O)c3ccc(C)cc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate?
The InChIKey is QLJCREXNCHTKAF-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H26O4/c1-21-8-14-24(15-9-21)28(31)29(25-6-4-3-5-7-25)34-30(32)26-16-12-23(13-17-26)20-33-27-18-10-22(2)11-19-27/h3-19,29H,20H2,1-2H3/t29-/m1/s1.
What are the key properties of [(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate?
[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate has a molecular weight of 450.53 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate is sourced from PubChem (CID 126185857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).