methyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate

C29H27NO5 — CID 22558791

IUPACmethyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3ccccc3c2)c(OCCc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C29H27NO5/c1-20-7-9-21(10-8-20)15-16-35-29-26(25-13-12-23-5-3-4-6-24(23)19-25)17-22(11-14-28(31)34-2)18-27(29)30(32)33/h3-10,12-13,17-19H,11,14-16H2,1-2H3
InChIKeyAHQLOSYIPVWKNA-UHFFFAOYSA-N
MW469.54 g/mol
LogP6.45
Rot. Bonds9

About methyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate

methyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate (PubChem CID 22558791) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate
PubChem CID22558791
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Namemethyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3ccccc3c2)c(OCCc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C29H27NO5/c1-20-7-9-21(10-8-20)15-16-35-29-26(25-13-12-23-5-3-4-6-24(23)19-25)17-22(11-14-28(31)34-2)18-27(29)30(32)33/h3-10,12-13,17-19H,11,14-16H2,1-2H3
InChIKeyAHQLOSYIPVWKNA-UHFFFAOYSA-N
XLogP6.45
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid
CID 68826828
methyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate
CID 22558933
methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate
CID 22616629
methyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate
CID 22558813
methyl 3-(3-chloro-4-hydroxy-5-naphthalen-2-ylphenyl)propanoate
CID 22558879
methyl 3-[4-[(2-fluorophenyl)methoxy]-3-naphthalen-2-ylphenyl]propanoate
CID 10287758
methyl 3-[4-cyclopentyloxy-3-(1-ethylindol-5-yl)-5-nitrophenyl]propanoate
CID 22558946
methyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate
CID 68741250
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
3-(3-naphthalen-2-ylpropanoyloxy)-4-nitrobenzoic acid
CID 86220902
methyl 3-(4-acetamido-3-nitrophenyl)propanoate
CID 69217638

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate?
The IUPAC name of methyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate (CID 22558791) is methyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate?
The canonical SMILES for methyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate is COC(=O)CCc1cc(-c2ccc3ccccc3c2)c(OCCc2ccc(C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate?
The InChIKey is AHQLOSYIPVWKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO5/c1-20-7-9-21(10-8-20)15-16-35-29-26(25-13-12-23-5-3-4-6-24(23)19-25)17-22(11-14-28(31)34-2)18-27(29)30(32)33/h3-10,12-13,17-19H,11,14-16H2,1-2H3.
What are the key properties of methyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate?
methyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate has a molecular weight of 469.54 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate is sourced from PubChem (CID 22558791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).