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

C18H16FN3O6 — CID 9439640

IUPACmethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H16FN3O6/c1-21(10-16(23)20-14-5-3-4-13(19)9-14)17(24)11-6-12(18(25)28-2)8-15(7-11)22(26)27/h3-9H,10H2,1-2H3,(H,20,23)
InChIKeyAKAQCHDJUMBREY-UHFFFAOYSA-N
MW389.34 g/mol
LogP2.23
Rot. Bonds6

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

methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate (PubChem CID 9439640) has the molecular formula C18H16FN3O6 and a molecular weight of 389.34 g/mol. Its IUPAC name is methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
PubChem CID9439640
Molecular FormulaC18H16FN3O6
Molecular Weight389.34 g/mol
Exact Mass389.10
IUPAC Namemethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H16FN3O6/c1-21(10-16(23)20-14-5-3-4-13(19)9-14)17(24)11-6-12(18(25)28-2)8-15(7-11)22(26)27/h3-9H,10H2,1-2H3,(H,20,23)
InChIKeyAKAQCHDJUMBREY-UHFFFAOYSA-N
XLogP2.23
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 52.23
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'}

Analyze methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate (CID 9439640) is methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate?
The InChIKey is AKAQCHDJUMBREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O6/c1-21(10-16(23)20-14-5-3-4-13(19)9-14)17(24)11-6-12(18(25)28-2)8-15(7-11)22(26)27/h3-9H,10H2,1-2H3,(H,20,23).
What are the key properties of methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate?
methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate has a molecular weight of 389.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 9439640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).