4-[2-[benzyl(trifluoromethoxy)amino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid

C21H14Cl2F3NO5 — CID 87415727

IUPAC4-[2-[benzyl(trifluoromethoxy)amino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(OCC(=O)N(Cc2ccccc2)OC(F)(F)F)c2c(Cl)cc(Cl)cc2c1
InChIInChI=1S/C21H14Cl2F3NO5/c22-15-7-13-6-14(20(29)30)8-17(19(13)16(23)9-15)31-11-18(28)27(32-21(24,25)26)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,29,30)
InChIKeyZSZKNHRQHMXYKO-UHFFFAOYSA-N
MW488.25 g/mol
LogP5.70
Rot. Bonds7

About 4-[2-[benzyl(trifluoromethoxy)amino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid

4-[2-[benzyl(trifluoromethoxy)amino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid (PubChem CID 87415727) has the molecular formula C21H14Cl2F3NO5 and a molecular weight of 488.25 g/mol. Its IUPAC name is 4-[2-[benzyl(trifluoromethoxy)amino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[benzyl(trifluoromethoxy)amino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid
PubChem CID87415727
Molecular FormulaC21H14Cl2F3NO5
Molecular Weight488.25 g/mol
Exact Mass487.02
IUPAC Name4-[2-[benzyl(trifluoromethoxy)amino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(OCC(=O)N(Cc2ccccc2)OC(F)(F)F)c2c(Cl)cc(Cl)cc2c1
InChIInChI=1S/C21H14Cl2F3NO5/c22-15-7-13-6-14(20(29)30)8-17(19(13)16(23)9-15)31-11-18(28)27(32-21(24,25)26)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,29,30)
InChIKeyZSZKNHRQHMXYKO-UHFFFAOYSA-N
XLogP5.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.25
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzyl(trifluoromethoxy)amino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid?
The IUPAC name of 4-[2-[benzyl(trifluoromethoxy)amino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid (CID 87415727) is 4-[2-[benzyl(trifluoromethoxy)amino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[benzyl(trifluoromethoxy)amino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[2-[benzyl(trifluoromethoxy)amino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid is O=C(O)c1cc(OCC(=O)N(Cc2ccccc2)OC(F)(F)F)c2c(Cl)cc(Cl)cc2c1.
What is the InChIKey of 4-[2-[benzyl(trifluoromethoxy)amino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid?
The InChIKey is ZSZKNHRQHMXYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3NO5/c22-15-7-13-6-14(20(29)30)8-17(19(13)16(23)9-15)31-11-18(28)27(32-21(24,25)26)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,29,30).
What are the key properties of 4-[2-[benzyl(trifluoromethoxy)amino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid?
4-[2-[benzyl(trifluoromethoxy)amino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid has a molecular weight of 488.25 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[benzyl(trifluoromethoxy)amino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid is sourced from PubChem (CID 87415727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).