(4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate

C21H24N2O5 — CID 18267392

IUPAC(4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H24N2O5/c1-21(2,3)16-5-7-17(8-6-16)28-20(24)15-4-9-18(19(14-15)23(25)26)22-10-12-27-13-11-22/h4-9,14H,10-13H2,1-3H3
InChIKeyTUTUTRFQRSZOCX-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.95
Rot. Bonds4

About (4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate

(4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 18267392) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID18267392
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H24N2O5/c1-21(2,3)16-5-7-17(8-6-16)28-20(24)15-4-9-18(19(14-15)23(25)26)22-10-12-27-13-11-22/h4-9,14H,10-13H2,1-3H3
InChIKeyTUTUTRFQRSZOCX-UHFFFAOYSA-N
XLogP3.95
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(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
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
CID 100918244
(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 2926520
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378437
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
4-methoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127079
(4-tert-butylphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2952451
(4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate
CID 7913025
(4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7407050
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378553

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of (4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate (CID 18267392) is (4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for (4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for (4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate is CC(C)(C)c1ccc(OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is TUTUTRFQRSZOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-21(2,3)16-5-7-17(8-6-16)28-20(24)15-4-9-18(19(14-15)23(25)26)22-10-12-27-13-11-22/h4-9,14H,10-13H2,1-3H3.
What are the key properties of (4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate?
(4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 384.43 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 18267392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).