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

C23H18F3NO3 — CID 169210223

IUPAC2-amino-7-[2-(2,3,5-trifluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESNC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3cc(F)cc(F)c3F)cc2C1
InChIInChI=1S/C23H18F3NO3/c24-15-10-18(21(26)19(25)11-15)17-3-1-2-4-20(17)30-16-6-5-13-7-8-23(27,22(28)29)12-14(13)9-16/h1-6,9-11H,7-8,12,27H2,(H,28,29)
InChIKeyWCQGSBNEBRSMNT-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.83
Rot. Bonds4

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

2-amino-7-[2-(2,3,5-trifluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 169210223) has the molecular formula C23H18F3NO3 and a molecular weight of 413.40 g/mol. Its IUPAC name is 2-amino-7-[2-(2,3,5-trifluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-7-[2-(2,3,5-trifluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID169210223
Molecular FormulaC23H18F3NO3
Molecular Weight413.40 g/mol
Exact Mass413.12
IUPAC Name2-amino-7-[2-(2,3,5-trifluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESNC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3cc(F)cc(F)c3F)cc2C1
InChIInChI=1S/C23H18F3NO3/c24-15-10-18(21(26)19(25)11-15)17-3-1-2-4-20(17)30-16-6-5-13-7-8-23(27,22(28)29)12-14(13)9-16/h1-6,9-11H,7-8,12,27H2,(H,28,29)
InChIKeyWCQGSBNEBRSMNT-UHFFFAOYSA-N
XLogP4.83
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[2-(2,3,5-trifluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 2-amino-7-[2-(2,3,5-trifluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 169210223) is 2-amino-7-[2-(2,3,5-trifluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 2-amino-7-[2-(2,3,5-trifluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 2-amino-7-[2-(2,3,5-trifluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid is NC1(C(=O)O)CCc2ccc(Oc3ccccc3-c3cc(F)cc(F)c3F)cc2C1.
What is the InChIKey of 2-amino-7-[2-(2,3,5-trifluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is WCQGSBNEBRSMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO3/c24-15-10-18(21(26)19(25)11-15)17-3-1-2-4-20(17)30-16-6-5-13-7-8-23(27,22(28)29)12-14(13)9-16/h1-6,9-11H,7-8,12,27H2,(H,28,29).
What are the key properties of 2-amino-7-[2-(2,3,5-trifluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
2-amino-7-[2-(2,3,5-trifluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 413.40 g/mol, XLogP of 4.83, 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-(2,3,5-trifluorophenyl)phenoxy]-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 169210223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).