[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C20H19F2N3O7 — CID 4829020

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1ccccc1OC(F)F
InChIInChI=1S/C20H19F2N3O7/c21-20(22)32-17-4-2-1-3-15(17)23-18(26)12-31-19(27)14-11-13(25(28)29)5-6-16(14)24-7-9-30-10-8-24/h1-6,11,20H,7-10,12H2,(H,23,26)
InChIKeyJEKNKHYFCKTKRE-UHFFFAOYSA-N
MW451.38 g/mol
LogP2.83
Rot. Bonds8

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 4829020) has the molecular formula C20H19F2N3O7 and a molecular weight of 451.38 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID4829020
Molecular FormulaC20H19F2N3O7
Molecular Weight451.38 g/mol
Exact Mass451.12
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1ccccc1OC(F)F
InChIInChI=1S/C20H19F2N3O7/c21-20(22)32-17-4-2-1-3-15(17)23-18(26)12-31-19(27)14-11-13(25(28)29)5-6-16(14)24-7-9-30-10-8-24/h1-6,11,20H,7-10,12H2,(H,23,26)
InChIKeyJEKNKHYFCKTKRE-UHFFFAOYSA-N
XLogP2.83
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 4829020) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is JEKNKHYFCKTKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O7/c21-20(22)32-17-4-2-1-3-15(17)23-18(26)12-31-19(27)14-11-13(25(28)29)5-6-16(14)24-7-9-30-10-8-24/h1-6,11,20H,7-10,12H2,(H,23,26).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 451.38 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 4829020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).