methyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-nitrobenzoate

C17H15FN2O5 — CID 1122073

IUPACmethyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCCc2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H15FN2O5/c1-25-17(22)13-8-12(9-15(10-13)20(23)24)16(21)19-7-6-11-2-4-14(18)5-3-11/h2-5,8-10H,6-7H2,1H3,(H,19,21)
InChIKeyDNJJNFHETNJFIY-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.49
Rot. Bonds6

About methyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-nitrobenzoate

methyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-nitrobenzoate (PubChem CID 1122073) has the molecular formula C17H15FN2O5 and a molecular weight of 346.31 g/mol. Its IUPAC name is methyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-nitrobenzoate
PubChem CID1122073
Molecular FormulaC17H15FN2O5
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Namemethyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCCc2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H15FN2O5/c1-25-17(22)13-8-12(9-15(10-13)20(23)24)16(21)19-7-6-11-2-4-14(18)5-3-11/h2-5,8-10H,6-7H2,1H3,(H,19,21)
InChIKeyDNJJNFHETNJFIY-UHFFFAOYSA-N
XLogP2.49
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
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 methyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-nitrobenzoate (CID 1122073) is methyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)NCCc2ccc(F)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-nitrobenzoate?
The InChIKey is DNJJNFHETNJFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O5/c1-25-17(22)13-8-12(9-15(10-13)20(23)24)16(21)19-7-6-11-2-4-14(18)5-3-11/h2-5,8-10H,6-7H2,1H3,(H,19,21).
What are the key properties of methyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-nitrobenzoate?
methyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-nitrobenzoate has a molecular weight of 346.31 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 1122073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).