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

C21H22N2O7 — CID 24978624

IUPAC[2-(4-ethoxyphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCCOc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C21H22N2O7/c1-2-29-17-6-3-15(4-7-17)20(24)14-30-21(25)18-13-16(23(26)27)5-8-19(18)22-9-11-28-12-10-22/h3-8,13H,2,9-12,14H2,1H3
InChIKeyUOTPJUHVENRIFZ-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.87
Rot. Bonds8

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

[2-(4-ethoxyphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 24978624) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-ethoxyphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID24978624
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[2-(4-ethoxyphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCCOc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C21H22N2O7/c1-2-29-17-6-3-15(4-7-17)20(24)14-30-21(25)18-13-16(23(26)27)5-8-19(18)22-9-11-28-12-10-22/h3-8,13H,2,9-12,14H2,1H3
InChIKeyUOTPJUHVENRIFZ-UHFFFAOYSA-N
XLogP2.87
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
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-(4-ethoxyphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 24978624) is [2-(4-ethoxyphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-(4-ethoxyphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-(4-ethoxyphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is CCOc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1.
What is the InChIKey of [2-(4-ethoxyphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is UOTPJUHVENRIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-2-29-17-6-3-15(4-7-17)20(24)14-30-21(25)18-13-16(23(26)27)5-8-19(18)22-9-11-28-12-10-22/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of [2-(4-ethoxyphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 414.41 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyphenyl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 24978624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).