3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid

C28H24F3NO3 — CID 22558960

IUPAC3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
SMILESCC(Oc1c(N)cc(CCC(=O)O)cc1-c1ccc2ccccc2c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H24F3NO3/c1-17(19-9-11-23(12-10-19)28(29,30)31)35-27-24(14-18(15-25(27)32)6-13-26(33)34)22-8-7-20-4-2-3-5-21(20)16-22/h2-5,7-12,14-17H,6,13,32H2,1H3,(H,33,34)
InChIKeyOQQPBQAPMBWKDD-UHFFFAOYSA-N
MW479.50 g/mol
LogP7.26
Rot. Bonds7

About 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid

3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid (PubChem CID 22558960) has the molecular formula C28H24F3NO3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
PubChem CID22558960
Molecular FormulaC28H24F3NO3
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
SMILESCC(Oc1c(N)cc(CCC(=O)O)cc1-c1ccc2ccccc2c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H24F3NO3/c1-17(19-9-11-23(12-10-19)28(29,30)31)35-27-24(14-18(15-25(27)32)6-13-26(33)34)22-8-7-20-4-2-3-5-21(20)16-22/h2-5,7-12,14-17H,6,13,32H2,1H3,(H,33,34)
InChIKeyOQQPBQAPMBWKDD-UHFFFAOYSA-N
XLogP7.26
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid (CID 22558960) is 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid is CC(Oc1c(N)cc(CCC(=O)O)cc1-c1ccc2ccccc2c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid?
The InChIKey is OQQPBQAPMBWKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO3/c1-17(19-9-11-23(12-10-19)28(29,30)31)35-27-24(14-18(15-25(27)32)6-13-26(33)34)22-8-7-20-4-2-3-5-21(20)16-22/h2-5,7-12,14-17H,6,13,32H2,1H3,(H,33,34).
What are the key properties of 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid?
3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid has a molecular weight of 479.50 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22558960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).