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

C27H22F3NO3 — CID 22558991

IUPAC3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESNc1cc(CCC(=O)O)cc(-c2ccc3ccccc3c2)c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H22F3NO3/c28-27(29,30)22-10-5-17(6-11-22)16-34-26-23(13-18(14-24(26)31)7-12-25(32)33)21-9-8-19-3-1-2-4-20(19)15-21/h1-6,8-11,13-15H,7,12,16,31H2,(H,32,33)
InChIKeyLMBPAURIUZPCLW-UHFFFAOYSA-N
MW465.47 g/mol
LogP6.70
Rot. Bonds7

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

3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 22558991) has the molecular formula C27H22F3NO3 and a molecular weight of 465.47 g/mol. Its IUPAC name is 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID22558991
Molecular FormulaC27H22F3NO3
Molecular Weight465.47 g/mol
Exact Mass465.16
IUPAC Name3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESNc1cc(CCC(=O)O)cc(-c2ccc3ccccc3c2)c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H22F3NO3/c28-27(29,30)22-10-5-17(6-11-22)16-34-26-23(13-18(14-24(26)31)7-12-25(32)33)21-9-8-19-3-1-2-4-20(19)15-21/h1-6,8-11,13-15H,7,12,16,31H2,(H,32,33)
InChIKeyLMBPAURIUZPCLW-UHFFFAOYSA-N
XLogP6.70
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-Amino-4-ethyl-6-fluorophenoxy)-5-methylphenyl]acetic acid
CID 13409478
2-[3-(3-Aminophenyl)-2-chroman-6-yl-6-(trifluoromethyl)phenyl]-2-tert-butoxy-acetic acid
CID 73673494
Methyl 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate
CID 22558607
Methyl 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
CID 22558897
3-[3-Amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
CID 22558960
Methyl 3-[3-naphthalen-2-yl-5-nitro-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate
CID 22558972
Methyl 3-[3-naphthalen-2-yl-5-nitro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
CID 22559168
3-[3-Amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoic acid
CID 22559172
Methyl 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate
CID 22559203
Methyl 3-[4-[2-(2-fluorophenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate
CID 22559260
2-[3-Amino-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 57995538
2-[4-(Cyclopropylmethoxy)-3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 57995556

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (CID 22558991) is 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is Nc1cc(CCC(=O)O)cc(-c2ccc3ccccc3c2)c1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is LMBPAURIUZPCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO3/c28-27(29,30)22-10-5-17(6-11-22)16-34-26-23(13-18(14-24(26)31)7-12-25(32)33)21-9-8-19-3-1-2-4-20(19)15-21/h1-6,8-11,13-15H,7,12,16,31H2,(H,32,33).
What are the key properties of 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 465.47 g/mol, XLogP of 6.70, 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-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 22558991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).