[(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate

C29H23ClO4 — CID 126185839

IUPAC[(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate
SMILESCc1cccc(OCc2ccc(C(=O)O[C@@H](C(=O)c3ccc(Cl)cc3)c3ccccc3)cc2)c1
InChIInChI=1S/C29H23ClO4/c1-20-6-5-9-26(18-20)33-19-21-10-12-24(13-11-21)29(32)34-28(23-7-3-2-4-8-23)27(31)22-14-16-25(30)17-15-22/h2-18,28H,19H2,1H3/t28-/m1/s1
InChIKeySIDNXLYGRJAXBU-MUUNZHRXSA-N
MW470.95 g/mol
LogP7.01
Rot. Bonds8

About [(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate

[(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate (PubChem CID 126185839) has the molecular formula C29H23ClO4 and a molecular weight of 470.95 g/mol. Its IUPAC name is [(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate.

Molecular Properties

Compound Name[(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate
PubChem CID126185839
Molecular FormulaC29H23ClO4
Molecular Weight470.95 g/mol
Exact Mass470.13
IUPAC Name[(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate
SMILESCc1cccc(OCc2ccc(C(=O)O[C@@H](C(=O)c3ccc(Cl)cc3)c3ccccc3)cc2)c1
InChIInChI=1S/C29H23ClO4/c1-20-6-5-9-26(18-20)33-19-21-10-12-24(13-11-21)29(32)34-28(23-7-3-2-4-8-23)27(31)22-14-16-25(30)17-15-22/h2-18,28H,19H2,1H3/t28-/m1/s1
InChIKeySIDNXLYGRJAXBU-MUUNZHRXSA-N
XLogP7.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.95
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate with MolForge

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Related Compounds

[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126185857
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126188436
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
[(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126186245
bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
CID 126186651
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126182165
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
CID 126189583
[1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate
CID 11362139
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126188262
[(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 126187705
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(3-methylphenoxy)methyl]benzoate
CID 126188550
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 3681654

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate?
The IUPAC name of [(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate (CID 126185839) is [(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate.
What is the SMILES notation for [(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate?
The canonical SMILES for [(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate is Cc1cccc(OCc2ccc(C(=O)O[C@@H](C(=O)c3ccc(Cl)cc3)c3ccccc3)cc2)c1.
What is the InChIKey of [(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate?
The InChIKey is SIDNXLYGRJAXBU-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H23ClO4/c1-20-6-5-9-26(18-20)33-19-21-10-12-24(13-11-21)29(32)34-28(23-7-3-2-4-8-23)27(31)22-14-16-25(30)17-15-22/h2-18,28H,19H2,1H3/t28-/m1/s1.
What are the key properties of [(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate?
[(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate has a molecular weight of 470.95 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate is sourced from PubChem (CID 126185839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).