[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

C24H22N2O5 — CID 7262210

IUPAC[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)O[C@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H22N2O5/c1-15-4-8-17(9-5-15)22(27)23(18-10-6-16(2)7-11-18)31-24(28)19-12-13-20(25-3)21(14-19)26(29)30/h4-14,23,25H,1-3H3/t23-/m0/s1
InChIKeyWXUCTPUJEXCREX-QHCPKHFHSA-N
MW418.45 g/mol
LogP5.03
Rot. Bonds7

About [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 7262210) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
PubChem CID7262210
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)O[C@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H22N2O5/c1-15-4-8-17(9-5-15)22(27)23(18-10-6-16(2)7-11-18)31-24(28)19-12-13-20(25-3)21(14-19)26(29)30/h4-14,23,25H,1-3H3/t23-/m0/s1
InChIKeyWXUCTPUJEXCREX-QHCPKHFHSA-N
XLogP5.03
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
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

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650639
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650727
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 26861335
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650754
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262253
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(methylamino)-3-nitrobenzoate
CID 18199286
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650745
[(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262326
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833877
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860985
[(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate
CID 1336717

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (CID 7262210) is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)O[C@H](C(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is WXUCTPUJEXCREX-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-15-4-8-17(9-5-15)22(27)23(18-10-6-16(2)7-11-18)31-24(28)19-12-13-20(25-3)21(14-19)26(29)30/h4-14,23,25H,1-3H3/t23-/m0/s1.
What are the key properties of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 418.45 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7262210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).