5,7-dichloro-4-[2-oxo-2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]naphthalene-2-carboxylic acid

C21H14Cl2F3NO5 — CID 67479415

IUPAC5,7-dichloro-4-[2-oxo-2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]naphthalene-2-carboxylic acid
SMILESO=C(COc1cc(C(=O)O)cc2cc(Cl)cc(Cl)c12)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H14Cl2F3NO5/c22-14-6-12-5-13(20(29)30)7-17(19(12)16(23)8-14)31-10-18(28)27-9-11-2-1-3-15(4-11)32-21(24,25)26/h1-8H,9-10H2,(H,27,28)(H,29,30)
InChIKeyMORFKNPEBNBQLH-UHFFFAOYSA-N
MW488.25 g/mol
LogP5.44
Rot. Bonds7

About 5,7-dichloro-4-[2-oxo-2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]naphthalene-2-carboxylic acid

5,7-dichloro-4-[2-oxo-2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]naphthalene-2-carboxylic acid (PubChem CID 67479415) has the molecular formula C21H14Cl2F3NO5 and a molecular weight of 488.25 g/mol. Its IUPAC name is 5,7-dichloro-4-[2-oxo-2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-4-[2-oxo-2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]naphthalene-2-carboxylic acid
PubChem CID67479415
Molecular FormulaC21H14Cl2F3NO5
Molecular Weight488.25 g/mol
Exact Mass487.02
IUPAC Name5,7-dichloro-4-[2-oxo-2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]naphthalene-2-carboxylic acid
SMILESO=C(COc1cc(C(=O)O)cc2cc(Cl)cc(Cl)c12)NCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H14Cl2F3NO5/c22-14-6-12-5-13(20(29)30)7-17(19(12)16(23)8-14)31-10-18(28)27-9-11-2-1-3-15(4-11)32-21(24,25)26/h1-8H,9-10H2,(H,27,28)(H,29,30)
InChIKeyMORFKNPEBNBQLH-UHFFFAOYSA-N
XLogP5.44
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.25
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-[2-oxo-2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]naphthalene-2-carboxylic acid?
The IUPAC name of 5,7-dichloro-4-[2-oxo-2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]naphthalene-2-carboxylic acid (CID 67479415) is 5,7-dichloro-4-[2-oxo-2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-4-[2-oxo-2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]naphthalene-2-carboxylic acid?
The canonical SMILES for 5,7-dichloro-4-[2-oxo-2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]naphthalene-2-carboxylic acid is O=C(COc1cc(C(=O)O)cc2cc(Cl)cc(Cl)c12)NCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5,7-dichloro-4-[2-oxo-2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]naphthalene-2-carboxylic acid?
The InChIKey is MORFKNPEBNBQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3NO5/c22-14-6-12-5-13(20(29)30)7-17(19(12)16(23)8-14)31-10-18(28)27-9-11-2-1-3-15(4-11)32-21(24,25)26/h1-8H,9-10H2,(H,27,28)(H,29,30).
What are the key properties of 5,7-dichloro-4-[2-oxo-2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]naphthalene-2-carboxylic acid?
5,7-dichloro-4-[2-oxo-2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]naphthalene-2-carboxylic acid has a molecular weight of 488.25 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-[2-oxo-2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 67479415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).