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

C19H18N2O6 — CID 7407050

IUPAC(4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
SMILESCC(=O)c1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C19H18N2O6/c1-13(22)14-2-5-16(6-3-14)27-19(23)17-12-15(21(24)25)4-7-18(17)20-8-10-26-11-9-20/h2-7,12H,8-11H2,1H3
InChIKeyPZBFXNFJNCBOLA-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.85
Rot. Bonds5

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

(4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 7407050) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is (4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name(4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID7407050
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name(4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
SMILESCC(=O)c1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C19H18N2O6/c1-13(22)14-2-5-16(6-3-14)27-19(23)17-12-15(21(24)25)4-7-18(17)20-8-10-26-11-9-20/h2-7,12H,8-11H2,1H3
InChIKeyPZBFXNFJNCBOLA-UHFFFAOYSA-N
XLogP2.85
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 16959286
(4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7922230
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-morpholin-4-yl-5-nitrobenzoate
CID 16550922
(4-acetylphenyl) 2-chloro-5-nitrobenzoate
CID 775373
naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075436
(4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 7404206
3-(4-fluorophenoxy)propyl 2-morpholin-4-yl-5-nitrobenzoate
CID 31431504
[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841
(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 7413761
(4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 18267392
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
(4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 4812655

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of (4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate (CID 7407050) is (4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for (4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for (4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate is CC(=O)c1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1.
What is the InChIKey of (4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is PZBFXNFJNCBOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-13(22)14-2-5-16(6-3-14)27-19(23)17-12-15(21(24)25)4-7-18(17)20-8-10-26-11-9-20/h2-7,12H,8-11H2,1H3.
What are the key properties of (4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate?
(4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 370.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 7407050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).