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

C19H20N2O5 — CID 16959286

IUPAC(4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
SMILESCCc1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C19H20N2O5/c1-2-14-3-6-16(7-4-14)26-19(22)17-13-15(21(23)24)5-8-18(17)20-9-11-25-12-10-20/h3-8,13H,2,9-12H2,1H3
InChIKeyNCRLUHAKOCDEAP-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.21
Rot. Bonds5

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

(4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 16959286) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is (4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name(4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID16959286
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name(4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
SMILESCCc1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C19H20N2O5/c1-2-14-3-6-16(7-4-14)26-19(22)17-13-15(21(23)24)5-8-18(17)20-9-11-25-12-10-20/h3-8,13H,2,9-12H2,1H3
InChIKeyNCRLUHAKOCDEAP-UHFFFAOYSA-N
XLogP3.21
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.21
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-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7922230
naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075436
(4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 7404206
2-(4-ethylphenoxy)-N-(2-morpholin-4-yl-4-nitrophenyl)acetamide
CID 17220959
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-morpholin-4-yl-5-nitrobenzoate
CID 16550922
3-(4-fluorophenoxy)propyl 2-morpholin-4-yl-5-nitrobenzoate
CID 31431504
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
N-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55595517
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959065
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959003
[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of (4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate (CID 16959286) is (4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for (4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for (4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate is CCc1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1.
What is the InChIKey of (4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is NCRLUHAKOCDEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-2-14-3-6-16(7-4-14)26-19(22)17-13-15(21(23)24)5-8-18(17)20-9-11-25-12-10-20/h3-8,13H,2,9-12H2,1H3.
What are the key properties of (4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate?
(4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 356.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 16959286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).