methyl 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate

C28H24F3NO3 — CID 22558897

IUPACmethyl 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1cc(N)c(OCc2ccc(C(F)(F)F)cc2)c(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C28H24F3NO3/c1-34-26(33)13-8-19-14-24(22-10-9-20-4-2-3-5-21(20)16-22)27(25(32)15-19)35-17-18-6-11-23(12-7-18)28(29,30)31/h2-7,9-12,14-16H,8,13,17,32H2,1H3
InChIKeyQZZQTXZNHLUYAC-UHFFFAOYSA-N
MW479.50 g/mol
LogP6.79
Rot. Bonds7

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

methyl 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate (PubChem CID 22558897) has the molecular formula C28H24F3NO3 and a molecular weight of 479.50 g/mol. Its IUPAC name is methyl 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
PubChem CID22558897
Molecular FormulaC28H24F3NO3
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Namemethyl 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1cc(N)c(OCc2ccc(C(F)(F)F)cc2)c(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C28H24F3NO3/c1-34-26(33)13-8-19-14-24(22-10-9-20-4-2-3-5-21(20)16-22)27(25(32)15-19)35-17-18-6-11-23(12-7-18)28(29,30)31/h2-7,9-12,14-16H,8,13,17,32H2,1H3
InChIKeyQZZQTXZNHLUYAC-UHFFFAOYSA-N
XLogP6.79
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-Aminophenyl)-2-chroman-6-yl-6-(trifluoromethyl)phenyl]-2-tert-butoxy-acetic acid
CID 73673494
Benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]benzoate
CID 15291670
Benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate
CID 19387398
Methyl 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate
CID 22558607
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
3-[3-Amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 22558991
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
Methyl 2-{4-[2-amino-4-(trifluoromethyl)phenoxy]-phenyl}acetate
CID 26189410

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate (CID 22558897) is methyl 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate is COC(=O)CCc1cc(N)c(OCc2ccc(C(F)(F)F)cc2)c(-c2ccc3ccccc3c2)c1.
What is the InChIKey of methyl 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
The InChIKey is QZZQTXZNHLUYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO3/c1-34-26(33)13-8-19-14-24(22-10-9-20-4-2-3-5-21(20)16-22)27(25(32)15-19)35-17-18-6-11-23(12-7-18)28(29,30)31/h2-7,9-12,14-16H,8,13,17,32H2,1H3.
What are the key properties of methyl 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
methyl 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate has a molecular weight of 479.50 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 22558897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).