ethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate

C19H18FN3O6 — CID 9439383

IUPACethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H18FN3O6/c1-3-29-19(26)13-7-12(8-16(9-13)23(27)28)18(25)22(2)11-17(24)21-15-6-4-5-14(20)10-15/h4-10H,3,11H2,1-2H3,(H,21,24)
InChIKeyQHIJALUQKIMQNN-UHFFFAOYSA-N
MW403.37 g/mol
LogP2.62
Rot. Bonds7

About ethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate

ethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate (PubChem CID 9439383) has the molecular formula C19H18FN3O6 and a molecular weight of 403.37 g/mol. Its IUPAC name is ethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
PubChem CID9439383
Molecular FormulaC19H18FN3O6
Molecular Weight403.37 g/mol
Exact Mass403.12
IUPAC Nameethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H18FN3O6/c1-3-29-19(26)13-7-12(8-16(9-13)23(27)28)18(25)22(2)11-17(24)21-15-6-4-5-14(20)10-15/h4-10H,3,11H2,1-2H3,(H,21,24)
InChIKeyQHIJALUQKIMQNN-UHFFFAOYSA-N
XLogP2.62
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate (CID 9439383) is ethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate?
The InChIKey is QHIJALUQKIMQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O6/c1-3-29-19(26)13-7-12(8-16(9-13)23(27)28)18(25)22(2)11-17(24)21-15-6-4-5-14(20)10-15/h4-10H,3,11H2,1-2H3,(H,21,24).
What are the key properties of ethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate?
ethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate has a molecular weight of 403.37 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 9439383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).