[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate

C27H26N2O6 — CID 26861335

IUPAC[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESCc1ccc(C(=O)[C@H](OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N2O6/c1-18-3-7-20(8-4-18)25(30)26(21-9-5-19(2)6-10-21)35-27(31)22-11-12-23(24(17-22)29(32)33)28-13-15-34-16-14-28/h3-12,17,26H,13-16H2,1-2H3/t26-/m1/s1
InChIKeyATXGONRDNPKXOE-AREMUKBSSA-N
MW474.51 g/mol
LogP4.83
Rot. Bonds7

About [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate

[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 26861335) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID26861335
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESCc1ccc(C(=O)[C@H](OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N2O6/c1-18-3-7-20(8-4-18)25(30)26(21-9-5-19(2)6-10-21)35-27(31)22-11-12-23(24(17-22)29(32)33)28-13-15-34-16-14-28/h3-12,17,26H,13-16H2,1-2H3/t26-/m1/s1
InChIKeyATXGONRDNPKXOE-AREMUKBSSA-N
XLogP4.83
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780805
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4025010
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262210
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780845
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
CID 100918244
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378527
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378553
(4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 18267392
[(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7857987
(4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 4812655
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
ethyl 1-[2-(4-morpholin-4-yl-3-nitrobenzoyl)oxypropanoyl]piperidine-4-carboxylate
CID 42901931

Frequently Asked Questions

What is the IUPAC name of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (CID 26861335) is [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate is Cc1ccc(C(=O)[C@H](OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is ATXGONRDNPKXOE-AREMUKBSSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-18-3-7-20(8-4-18)25(30)26(21-9-5-19(2)6-10-21)35-27(31)22-11-12-23(24(17-22)29(32)33)28-13-15-34-16-14-28/h3-12,17,26H,13-16H2,1-2H3/t26-/m1/s1.
What are the key properties of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 474.51 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 26861335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).