4-nitro-3-[2-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid

C19H17F3N2O5 — CID 70139301

IUPAC4-nitro-3-[2-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid
SMILESO=C(CCc1ccccc1C(F)(F)F)NCCc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H17F3N2O5/c20-19(21,22)15-4-2-1-3-12(15)6-8-17(25)23-10-9-13-11-14(18(26)27)5-7-16(13)24(28)29/h1-5,7,11H,6,8-10H2,(H,23,25)(H,26,27)
InChIKeyWOKKFLIZKLSBAJ-UHFFFAOYSA-N
MW410.35 g/mol
LogP3.60
Rot. Bonds8

About 4-nitro-3-[2-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid

4-nitro-3-[2-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid (PubChem CID 70139301) has the molecular formula C19H17F3N2O5 and a molecular weight of 410.35 g/mol. Its IUPAC name is 4-nitro-3-[2-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-nitro-3-[2-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid
PubChem CID70139301
Molecular FormulaC19H17F3N2O5
Molecular Weight410.35 g/mol
Exact Mass410.11
IUPAC Name4-nitro-3-[2-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid
SMILESO=C(CCc1ccccc1C(F)(F)F)NCCc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H17F3N2O5/c20-19(21,22)15-4-2-1-3-12(15)6-8-17(25)23-10-9-13-11-14(18(26)27)5-7-16(13)24(28)29/h1-5,7,11H,6,8-10H2,(H,23,25)(H,26,27)
InChIKeyWOKKFLIZKLSBAJ-UHFFFAOYSA-N
XLogP3.60
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-nitro-3-[2-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid?
The IUPAC name of 4-nitro-3-[2-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid (CID 70139301) is 4-nitro-3-[2-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-nitro-3-[2-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid?
The canonical SMILES for 4-nitro-3-[2-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid is O=C(CCc1ccccc1C(F)(F)F)NCCc1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-[2-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid?
The InChIKey is WOKKFLIZKLSBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O5/c20-19(21,22)15-4-2-1-3-12(15)6-8-17(25)23-10-9-13-11-14(18(26)27)5-7-16(13)24(28)29/h1-5,7,11H,6,8-10H2,(H,23,25)(H,26,27).
What are the key properties of 4-nitro-3-[2-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid?
4-nitro-3-[2-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid has a molecular weight of 410.35 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[2-[3-[2-(trifluoromethyl)phenyl]propanoylamino]ethyl]benzoic acid is sourced from PubChem (CID 70139301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).