2-amino-7-[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid

C23H16F5NO3 — CID 169210392

IUPAC2-amino-7-[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESNC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3c(F)c(F)c(F)c(F)c3F)cc2C1
InChIInChI=1S/C23H16F5NO3/c24-17-16(18(25)20(27)21(28)19(17)26)14-3-1-2-4-15(14)32-13-6-5-11-7-8-23(29,22(30)31)10-12(11)9-13/h1-6,9H,7-8,10,29H2,(H,30,31)
InChIKeyBYGLBSDXVOJNNA-UHFFFAOYSA-N
MW449.38 g/mol
LogP5.11
Rot. Bonds4

About 2-amino-7-[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid

2-amino-7-[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 169210392) has the molecular formula C23H16F5NO3 and a molecular weight of 449.38 g/mol. Its IUPAC name is 2-amino-7-[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-7-[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID169210392
Molecular FormulaC23H16F5NO3
Molecular Weight449.38 g/mol
Exact Mass449.11
IUPAC Name2-amino-7-[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESNC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3c(F)c(F)c(F)c(F)c3F)cc2C1
InChIInChI=1S/C23H16F5NO3/c24-17-16(18(25)20(27)21(28)19(17)26)14-3-1-2-4-15(14)32-13-6-5-11-7-8-23(29,22(30)31)10-12(11)9-13/h1-6,9H,7-8,10,29H2,(H,30,31)
InChIKeyBYGLBSDXVOJNNA-UHFFFAOYSA-N
XLogP5.11
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 2-amino-7-[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 169210392) is 2-amino-7-[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 2-amino-7-[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 2-amino-7-[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid is NC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3c(F)c(F)c(F)c(F)c3F)cc2C1.
What is the InChIKey of 2-amino-7-[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is BYGLBSDXVOJNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5NO3/c24-17-16(18(25)20(27)21(28)19(17)26)14-3-1-2-4-15(14)32-13-6-5-11-7-8-23(29,22(30)31)10-12(11)9-13/h1-6,9H,7-8,10,29H2,(H,30,31).
What are the key properties of 2-amino-7-[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
2-amino-7-[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 449.38 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 169210392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).