methyl 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate

C28H26FNO3 — CID 22559203

IUPACmethyl 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate
SMILESCOC(=O)CCc1cc(N)c(OCCc2ccccc2F)c(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C28H26FNO3/c1-32-27(31)13-10-19-16-24(23-12-11-20-6-2-3-8-22(20)18-23)28(26(30)17-19)33-15-14-21-7-4-5-9-25(21)29/h2-9,11-12,16-18H,10,13-15,30H2,1H3
InChIKeyXJJRBQRMQTYPEH-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.96
Rot. Bonds8

About methyl 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate

methyl 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate (PubChem CID 22559203) has the molecular formula C28H26FNO3 and a molecular weight of 443.52 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate
PubChem CID22559203
Molecular FormulaC28H26FNO3
Molecular Weight443.52 g/mol
Exact Mass443.19
IUPAC Namemethyl 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate
SMILESCOC(=O)CCc1cc(N)c(OCCc2ccccc2F)c(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C28H26FNO3/c1-32-27(31)13-10-19-16-24(23-12-11-20-6-2-3-8-22(20)18-23)28(26(30)17-19)33-15-14-21-7-4-5-9-25(21)29/h2-9,11-12,16-18H,10,13-15,30H2,1H3
InChIKeyXJJRBQRMQTYPEH-UHFFFAOYSA-N
XLogP5.96
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate?
The IUPAC name of methyl 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate (CID 22559203) is methyl 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate?
The canonical SMILES for methyl 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate is COC(=O)CCc1cc(N)c(OCCc2ccccc2F)c(-c2ccc3ccccc3c2)c1.
What is the InChIKey of methyl 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate?
The InChIKey is XJJRBQRMQTYPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO3/c1-32-27(31)13-10-19-16-24(23-12-11-20-6-2-3-8-22(20)18-23)28(26(30)17-19)33-15-14-21-7-4-5-9-25(21)29/h2-9,11-12,16-18H,10,13-15,30H2,1H3.
What are the key properties of methyl 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate?
methyl 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate has a molecular weight of 443.52 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate is sourced from PubChem (CID 22559203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).