[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate

C25H23ClO4 — CID 126189583

IUPAC[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23ClO4/c1-2-3-17-29-22-15-11-20(12-16-22)25(28)30-24(19-9-13-21(26)14-10-19)23(27)18-7-5-4-6-8-18/h4-16,24H,2-3,17H2,1H3/t24-/m1/s1
InChIKeyRLIBUMFHIKJEOX-XMMPIXPASA-N
MW422.91 g/mol
LogP6.30
Rot. Bonds9

About [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate

[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate (PubChem CID 126189583) has the molecular formula C25H23ClO4 and a molecular weight of 422.91 g/mol. Its IUPAC name is [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
PubChem CID126189583
Molecular FormulaC25H23ClO4
Molecular Weight422.91 g/mol
Exact Mass422.13
IUPAC Name[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23ClO4/c1-2-3-17-29-22-15-11-20(12-16-22)25(28)30-24(19-9-13-21(26)14-10-19)23(27)18-7-5-4-6-8-18/h4-16,24H,2-3,17H2,1H3/t24-/m1/s1
InChIKeyRLIBUMFHIKJEOX-XMMPIXPASA-N
XLogP6.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
CID 126190529
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126188262
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
[1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate
CID 11362139
bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
CID 126186651
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126188436
(2-oxo-1,2-diphenylethyl) 2-(4-chlorophenoxy)acetate
CID 3488846
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate
CID 3259841
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate
CID 3276868
1-phenylpropyl 4-pentoxybenzoate
CID 54114898
[(1R)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-[(3-methylphenoxy)methyl]benzoate
CID 126185839
1-(4-butoxyphenyl)-2-phenylpropan-1-one
CID 101074435

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate?
The IUPAC name of [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate (CID 126189583) is [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate.
What is the SMILES notation for [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate?
The canonical SMILES for [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)O[C@@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate?
The InChIKey is RLIBUMFHIKJEOX-XMMPIXPASA-N. The full InChI is InChI=1S/C25H23ClO4/c1-2-3-17-29-22-15-11-20(12-16-22)25(28)30-24(19-9-13-21(26)14-10-19)23(27)18-7-5-4-6-8-18/h4-16,24H,2-3,17H2,1H3/t24-/m1/s1.
What are the key properties of [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate?
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate has a molecular weight of 422.91 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate is sourced from PubChem (CID 126189583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).