(4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate

C20H20N2O7 — CID 7404206

IUPAC(4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESCOC(=O)c1ccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C20H20N2O7/c1-27-19(23)15-4-2-14(3-5-15)13-29-20(24)17-12-16(22(25)26)6-7-18(17)21-8-10-28-11-9-21/h2-7,12H,8-11,13H2,1H3
InChIKeyBQMKAYKIWKNTPO-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.58
Rot. Bonds6

About (4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate

(4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 7404206) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID7404206
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name(4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESCOC(=O)c1ccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C20H20N2O7/c1-27-19(23)15-4-2-14(3-5-15)13-29-20(24)17-12-16(22(25)26)6-7-18(17)21-8-10-28-11-9-21/h2-7,12H,8-11,13H2,1H3
InChIKeyBQMKAYKIWKNTPO-UHFFFAOYSA-N
XLogP2.58
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.58
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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Related Compounds

(4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837320
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837317
(4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 16959286
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
(2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075401
[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841
(4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7407050
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542086
methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate
CID 17336538
(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3948921
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181204
(2-anilino-2-oxoethyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7404236

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate (CID 7404206) is (4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate is COC(=O)c1ccc(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is BQMKAYKIWKNTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-27-19(23)15-4-2-14(3-5-15)13-29-20(24)17-12-16(22(25)26)6-7-18(17)21-8-10-28-11-9-21/h2-7,12H,8-11,13H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate?
(4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 400.39 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 7404206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).