[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate

C17H15FN2O6 — CID 5038321

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15FN2O6/c1-25-15-7-4-12(8-14(15)20(23)24)17(22)26-10-16(21)19-9-11-2-5-13(18)6-3-11/h2-8H,9-10H2,1H3,(H,19,21)
InChIKeyCTTIDOJWYHWMRK-UHFFFAOYSA-N
MW362.31 g/mol
LogP2.22
Rot. Bonds7

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate (PubChem CID 5038321) has the molecular formula C17H15FN2O6 and a molecular weight of 362.31 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
PubChem CID5038321
Molecular FormulaC17H15FN2O6
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15FN2O6/c1-25-15-7-4-12(8-14(15)20(23)24)17(22)26-10-16(21)19-9-11-2-5-13(18)6-3-11/h2-8H,9-10H2,1H3,(H,19,21)
InChIKeyCTTIDOJWYHWMRK-UHFFFAOYSA-N
XLogP2.22
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 2562080
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781616
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516189
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523020
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 8708237
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 8708170
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562615
N-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931667
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562417
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 2631007
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 46620282

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate (CID 5038321) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCC(=O)NCc2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is CTTIDOJWYHWMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O6/c1-25-15-7-4-12(8-14(15)20(23)24)17(22)26-10-16(21)19-9-11-2-5-13(18)6-3-11/h2-8H,9-10H2,1H3,(H,19,21).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate has a molecular weight of 362.31 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 5038321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).