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

C29H23NO6 — CID 126182165

IUPAC[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
SMILESCc1ccc(OCc2ccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C29H23NO6/c1-20-7-17-26(18-8-20)35-19-21-9-11-24(12-10-21)29(32)36-28(27(31)22-5-3-2-4-6-22)23-13-15-25(16-14-23)30(33)34/h2-18,28H,19H2,1H3/t28-/m1/s1
InChIKeyDDMWKQACKBJIRR-MUUNZHRXSA-N
MW481.50 g/mol
LogP6.26
Rot. Bonds9

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

[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate (PubChem CID 126182165) has the molecular formula C29H23NO6 and a molecular weight of 481.50 g/mol. Its IUPAC name is [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate.

Molecular Properties

Compound Name[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
PubChem CID126182165
Molecular FormulaC29H23NO6
Molecular Weight481.50 g/mol
Exact Mass481.15
IUPAC Name[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
SMILESCc1ccc(OCc2ccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C29H23NO6/c1-20-7-17-26(18-8-20)35-19-21-9-11-24(12-10-21)29(32)36-28(27(31)22-5-3-2-4-6-22)23-13-15-25(16-14-23)30(33)34/h2-18,28H,19H2,1H3/t28-/m1/s1
InChIKeyDDMWKQACKBJIRR-MUUNZHRXSA-N
XLogP6.26
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126185857
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
CID 126190529
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126179213
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(propanoylamino)benzoate
CID 126185035
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate
CID 126182621
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate
CID 126185892
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate
CID 126183415
[3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126186558
[(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126186245

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate?
The IUPAC name of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate (CID 126182165) is [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate.
What is the SMILES notation for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate?
The canonical SMILES for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate is Cc1ccc(OCc2ccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate?
The InChIKey is DDMWKQACKBJIRR-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H23NO6/c1-20-7-17-26(18-8-20)35-19-21-9-11-24(12-10-21)29(32)36-28(27(31)22-5-3-2-4-6-22)23-13-15-25(16-14-23)30(33)34/h2-18,28H,19H2,1H3/t28-/m1/s1.
What are the key properties of [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate?
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate has a molecular weight of 481.50 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate is sourced from PubChem (CID 126182165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).