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

C23H19F2NO3 — CID 169210214

IUPAC2-amino-7-[2-(3,5-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESNC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3cc(F)cc(F)c3)cc2C1
InChIInChI=1S/C23H19F2NO3/c24-17-9-15(10-18(25)12-17)20-3-1-2-4-21(20)29-19-6-5-14-7-8-23(26,22(27)28)13-16(14)11-19/h1-6,9-12H,7-8,13,26H2,(H,27,28)
InChIKeyGPQQVKYNQYCHFC-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.69
Rot. Bonds4

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

2-amino-7-[2-(3,5-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 169210214) has the molecular formula C23H19F2NO3 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-amino-7-[2-(3,5-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-7-[2-(3,5-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID169210214
Molecular FormulaC23H19F2NO3
Molecular Weight395.41 g/mol
Exact Mass395.13
IUPAC Name2-amino-7-[2-(3,5-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESNC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3cc(F)cc(F)c3)cc2C1
InChIInChI=1S/C23H19F2NO3/c24-17-9-15(10-18(25)12-17)20-3-1-2-4-21(20)29-19-6-5-14-7-8-23(26,22(27)28)13-16(14)11-19/h1-6,9-12H,7-8,13,26H2,(H,27,28)
InChIKeyGPQQVKYNQYCHFC-UHFFFAOYSA-N
XLogP4.69
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[2-(3,5-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 2-amino-7-[2-(3,5-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 169210214) is 2-amino-7-[2-(3,5-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 2-amino-7-[2-(3,5-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 2-amino-7-[2-(3,5-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid is NC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3cc(F)cc(F)c3)cc2C1.
What is the InChIKey of 2-amino-7-[2-(3,5-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is GPQQVKYNQYCHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO3/c24-17-9-15(10-18(25)12-17)20-3-1-2-4-21(20)29-19-6-5-14-7-8-23(26,22(27)28)13-16(14)11-19/h1-6,9-12H,7-8,13,26H2,(H,27,28).
What are the key properties of 2-amino-7-[2-(3,5-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
2-amino-7-[2-(3,5-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 395.41 g/mol, XLogP of 4.69, 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-(3,5-difluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 169210214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).