ethyl 2-[(4-bromo-2-fluorophenyl)methyl-(3-nitrobenzoyl)amino]acetate

C18H16BrFN2O5 — CID 139690469

IUPACethyl 2-[(4-bromo-2-fluorophenyl)methyl-(3-nitrobenzoyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccc(Br)cc1F)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16BrFN2O5/c1-2-27-17(23)11-21(10-13-6-7-14(19)9-16(13)20)18(24)12-4-3-5-15(8-12)22(25)26/h3-9H,2,10-11H2,1H3
InChIKeySODMPIUMHQODRW-UHFFFAOYSA-N
MW439.24 g/mol
LogP3.70
Rot. Bonds7

About ethyl 2-[(4-bromo-2-fluorophenyl)methyl-(3-nitrobenzoyl)amino]acetate

ethyl 2-[(4-bromo-2-fluorophenyl)methyl-(3-nitrobenzoyl)amino]acetate (PubChem CID 139690469) has the molecular formula C18H16BrFN2O5 and a molecular weight of 439.24 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-2-fluorophenyl)methyl-(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-2-fluorophenyl)methyl-(3-nitrobenzoyl)amino]acetate
PubChem CID139690469
Molecular FormulaC18H16BrFN2O5
Molecular Weight439.24 g/mol
Exact Mass438.02
IUPAC Nameethyl 2-[(4-bromo-2-fluorophenyl)methyl-(3-nitrobenzoyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccc(Br)cc1F)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16BrFN2O5/c1-2-27-17(23)11-21(10-13-6-7-14(19)9-16(13)20)18(24)12-4-3-5-15(8-12)22(25)26/h3-9H,2,10-11H2,1H3
InChIKeySODMPIUMHQODRW-UHFFFAOYSA-N
XLogP3.70
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.24
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 2-[(4-bromo-2-fluorophenyl)methyl-(3-nitrobenzoyl)amino]acetate?
The IUPAC name of ethyl 2-[(4-bromo-2-fluorophenyl)methyl-(3-nitrobenzoyl)amino]acetate (CID 139690469) is ethyl 2-[(4-bromo-2-fluorophenyl)methyl-(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(4-bromo-2-fluorophenyl)methyl-(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for ethyl 2-[(4-bromo-2-fluorophenyl)methyl-(3-nitrobenzoyl)amino]acetate is CCOC(=O)CN(Cc1ccc(Br)cc1F)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[(4-bromo-2-fluorophenyl)methyl-(3-nitrobenzoyl)amino]acetate?
The InChIKey is SODMPIUMHQODRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O5/c1-2-27-17(23)11-21(10-13-6-7-14(19)9-16(13)20)18(24)12-4-3-5-15(8-12)22(25)26/h3-9H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[(4-bromo-2-fluorophenyl)methyl-(3-nitrobenzoyl)amino]acetate?
ethyl 2-[(4-bromo-2-fluorophenyl)methyl-(3-nitrobenzoyl)amino]acetate has a molecular weight of 439.24 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-2-fluorophenyl)methyl-(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 139690469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).