3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]-2-methylpropanoic acid

C28H26FNO3 — CID 68829380

IUPAC3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]-2-methylpropanoic acid
SMILESCC(Cc1cc(N)c(OCCc2ccccc2F)c(-c2ccc3ccccc3c2)c1)C(=O)O
InChIInChI=1S/C28H26FNO3/c1-18(28(31)32)14-19-15-24(23-11-10-20-6-2-3-8-22(20)17-23)27(26(30)16-19)33-13-12-21-7-4-5-9-25(21)29/h2-11,15-18H,12-14,30H2,1H3,(H,31,32)
InChIKeyDGDNSGITKGRUAZ-UHFFFAOYSA-N
MW443.52 g/mol
LogP6.11
Rot. Bonds8

About 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]-2-methylpropanoic acid

3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]-2-methylpropanoic acid (PubChem CID 68829380) has the molecular formula C28H26FNO3 and a molecular weight of 443.52 g/mol. Its IUPAC name is 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]-2-methylpropanoic acid
PubChem CID68829380
Molecular FormulaC28H26FNO3
Molecular Weight443.52 g/mol
Exact Mass443.19
IUPAC Name3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]-2-methylpropanoic acid
SMILESCC(Cc1cc(N)c(OCCc2ccccc2F)c(-c2ccc3ccccc3c2)c1)C(=O)O
InChIInChI=1S/C28H26FNO3/c1-18(28(31)32)14-19-15-24(23-11-10-20-6-2-3-8-22(20)17-23)27(26(30)16-19)33-13-12-21-7-4-5-9-25(21)29/h2-11,15-18H,12-14,30H2,1H3,(H,31,32)
InChIKeyDGDNSGITKGRUAZ-UHFFFAOYSA-N
XLogP6.11
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 56.11
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

methyl 3-[3-amino-4-[2-(4-methylphenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate
CID 22558773
3-(3,4-difluoro-5-phenylphenyl)-2-methylpropanoic acid
CID 117442171
3-(4-fluoro-3-phenylphenyl)-2-methylpropanoic acid
CID 117399352
3-[3,5-difluoro-4-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2-methylpropanoic acid
CID 59455543
2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid
CID 68825636
methyl 3-[4-[(2-fluorophenyl)methoxy]-3-naphthalen-2-ylphenyl]propanoate
CID 10287758
3-[4-[2-(2-fluorophenyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid
CID 10126771
3-[3-(1H-indol-5-yl)-4-(2-phenylsulfanylethoxy)phenyl]-2-methylpropanoic acid
CID 68825360
bicyclo[2.2.0]hexa-1,3,5-triene;3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 175236429
3-[3-(1-ethylindazol-5-yl)-4-[2-(2-fluorophenyl)ethoxy]phenyl]propanoic acid
CID 22558905
5-chloro-2-[2-(2-fluorophenyl)ethoxy]-N-[(1S)-1-phenylethyl]benzamide
CID 141125141
1-[3-fluoro-2-(2-phenylethoxy)phenyl]propan-2-amine
CID 115958617

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]-2-methylpropanoic acid (CID 68829380) is 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]-2-methylpropanoic acid is CC(Cc1cc(N)c(OCCc2ccccc2F)c(-c2ccc3ccccc3c2)c1)C(=O)O.
What is the InChIKey of 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]-2-methylpropanoic acid?
The InChIKey is DGDNSGITKGRUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO3/c1-18(28(31)32)14-19-15-24(23-11-10-20-6-2-3-8-22(20)17-23)27(26(30)16-19)33-13-12-21-7-4-5-9-25(21)29/h2-11,15-18H,12-14,30H2,1H3,(H,31,32).
What are the key properties of 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]-2-methylpropanoic acid?
3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]-2-methylpropanoic acid has a molecular weight of 443.52 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 68829380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).