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

C29H29NO3 — CID 22558773

IUPACmethyl 3-[3-amino-4-[2-(4-methylphenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate
SMILESCOC(=O)CCc1cc(N)c(OCCc2ccc(C)cc2)c(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C29H29NO3/c1-20-7-9-21(10-8-20)15-16-33-29-26(17-22(18-27(29)30)11-14-28(31)32-2)25-13-12-23-5-3-4-6-24(23)19-25/h3-10,12-13,17-19H,11,14-16,30H2,1-2H3
InChIKeyONBAJAARNKOAII-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.12
Rot. Bonds8

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

methyl 3-[3-amino-4-[2-(4-methylphenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate (PubChem CID 22558773) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[2-(4-methylphenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[2-(4-methylphenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate
PubChem CID22558773
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Namemethyl 3-[3-amino-4-[2-(4-methylphenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate
SMILESCOC(=O)CCc1cc(N)c(OCCc2ccc(C)cc2)c(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C29H29NO3/c1-20-7-9-21(10-8-20)15-16-33-29-26(17-22(18-27(29)30)11-14-28(31)32-2)25-13-12-23-5-3-4-6-24(23)19-25/h3-10,12-13,17-19H,11,14-16,30H2,1-2H3
InChIKeyONBAJAARNKOAII-UHFFFAOYSA-N
XLogP6.12
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.12
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

methyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate
CID 22558791
methyl 3-(3-chloro-4-hydroxy-5-naphthalen-2-ylphenyl)propanoate
CID 22558879
methyl 3-(8-aminonaphthalen-2-yl)propanoate
CID 167495420
3-[3-amino-5-(1H-indazol-5-yl)-4-(2-phenylethoxy)phenyl]propanoic acid
CID 174472406
methyl 3-[3-amino-4-(cyclohexylmethoxy)-5-phenylphenyl]propanoate
CID 22616595
3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]-2-methylpropanoic acid
CID 68829380
methyl 3-[4-[(2-fluorophenyl)methoxy]-3-naphthalen-2-ylphenyl]propanoate
CID 10287758
methyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate
CID 68741250
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
3-(4-methoxy-3-naphthalen-2-ylphenyl)propanoic acid
CID 22559255
methyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate
CID 22558933

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[2-(4-methylphenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate?
The IUPAC name of methyl 3-[3-amino-4-[2-(4-methylphenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate (CID 22558773) is methyl 3-[3-amino-4-[2-(4-methylphenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[2-(4-methylphenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate?
The canonical SMILES for methyl 3-[3-amino-4-[2-(4-methylphenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate is COC(=O)CCc1cc(N)c(OCCc2ccc(C)cc2)c(-c2ccc3ccccc3c2)c1.
What is the InChIKey of methyl 3-[3-amino-4-[2-(4-methylphenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate?
The InChIKey is ONBAJAARNKOAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c1-20-7-9-21(10-8-20)15-16-33-29-26(17-22(18-27(29)30)11-14-28(31)32-2)25-13-12-23-5-3-4-6-24(23)19-25/h3-10,12-13,17-19H,11,14-16,30H2,1-2H3.
What are the key properties of methyl 3-[3-amino-4-[2-(4-methylphenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate?
methyl 3-[3-amino-4-[2-(4-methylphenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate has a molecular weight of 439.56 g/mol, XLogP of 6.12, 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-(4-methylphenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate is sourced from PubChem (CID 22558773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).