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

C20H20ClN3O7 — CID 29181213

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C20H20ClN3O7/c1-29-18-5-2-13(21)10-16(18)22-19(25)12-31-20(26)15-11-14(24(27)28)3-4-17(15)23-6-8-30-9-7-23/h2-5,10-11H,6-9,12H2,1H3,(H,22,25)
InChIKeyZUFOZFHHUBMULA-UHFFFAOYSA-N
MW449.85 g/mol
LogP2.89
Rot. Bonds7

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

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 29181213) has the molecular formula C20H20ClN3O7 and a molecular weight of 449.85 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID29181213
Molecular FormulaC20H20ClN3O7
Molecular Weight449.85 g/mol
Exact Mass449.10
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C20H20ClN3O7/c1-29-18-5-2-13(21)10-16(18)22-19(25)12-31-20(26)15-11-14(24(27)28)3-4-17(15)23-6-8-30-9-7-23/h2-5,10-11H,6-9,12H2,1H3,(H,22,25)
InChIKeyZUFOZFHHUBMULA-UHFFFAOYSA-N
XLogP2.89
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 52.89
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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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542140
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542152
[2-(2-methoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 4829003
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777374
[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16796841
[2-(2-iodoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542090
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 18075404
[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
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959003
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615056

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 29181213) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is ZUFOZFHHUBMULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O7/c1-29-18-5-2-13(21)10-16(18)22-19(25)12-31-20(26)15-11-14(24(27)28)3-4-17(15)23-6-8-30-9-7-23/h2-5,10-11H,6-9,12H2,1H3,(H,22,25).
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 449.85 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 29181213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).