(4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate

C23H20N2O5 — CID 7922230

IUPAC(4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C23H20N2O5/c26-23(30-20-9-6-18(7-10-20)17-4-2-1-3-5-17)21-16-19(25(27)28)8-11-22(21)24-12-14-29-15-13-24/h1-11,16H,12-15H2
InChIKeyOMSYWLJPEVJIAT-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.32
Rot. Bonds5

About (4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate

(4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 7922230) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is (4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name(4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID7922230
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name(4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(Oc1ccc(-c2ccccc2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C23H20N2O5/c26-23(30-20-9-6-18(7-10-20)17-4-2-1-3-5-17)21-16-19(25(27)28)8-11-22(21)24-12-14-29-15-13-24/h1-11,16H,12-15H2
InChIKeyOMSYWLJPEVJIAT-UHFFFAOYSA-N
XLogP4.32
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7407050
(4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 16959286
naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075436
(2-anilino-2-oxoethyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7404236
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-morpholin-4-yl-5-nitrobenzoate
CID 16550922
(2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075401
[2-oxo-2-(2-phenylethylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542151
3-(4-fluorophenoxy)propyl 2-morpholin-4-yl-5-nitrobenzoate
CID 31431504
2-morpholin-4-yl-5-nitro-N-(2-phenoxyphenyl)benzamide
CID 5037290
2-(2-fluorophenoxy)ethyl 2-morpholin-4-yl-5-nitrobenzoate
CID 9118295
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 9106937
2-morpholin-4-yl-5-nitro-N-(2-nitrophenyl)benzamide
CID 3524695

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of (4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate (CID 7922230) is (4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for (4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for (4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate is O=C(Oc1ccc(-c2ccccc2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of (4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is OMSYWLJPEVJIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c26-23(30-20-9-6-18(7-10-20)17-4-2-1-3-5-17)21-16-19(25(27)28)8-11-22(21)24-12-14-29-15-13-24/h1-11,16H,12-15H2.
What are the key properties of (4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate?
(4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 404.42 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 7922230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).