methyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate

C26H27NO5 — CID 22558933

IUPACmethyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3ccccc3c2)c(OC2CCCC2C)c([N+](=O)[O-])c1
InChIInChI=1S/C26H27NO5/c1-17-6-5-9-24(17)32-26-22(21-12-11-19-7-3-4-8-20(19)16-21)14-18(10-13-25(28)31-2)15-23(26)27(29)30/h3-4,7-8,11-12,14-17,24H,5-6,9-10,13H2,1-2H3
InChIKeyAZJGPNASLGGAQY-UHFFFAOYSA-N
MW433.50 g/mol
LogP6.09
Rot. Bonds7

About methyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate

methyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate (PubChem CID 22558933) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is methyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate
PubChem CID22558933
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Namemethyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3ccccc3c2)c(OC2CCCC2C)c([N+](=O)[O-])c1
InChIInChI=1S/C26H27NO5/c1-17-6-5-9-24(17)32-26-22(21-12-11-19-7-3-4-8-20(19)16-21)14-18(10-13-25(28)31-2)15-23(26)27(29)30/h3-4,7-8,11-12,14-17,24H,5-6,9-10,13H2,1-2H3
InChIKeyAZJGPNASLGGAQY-UHFFFAOYSA-N
XLogP6.09
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 56.09
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

2-methyl-3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoic acid
CID 68825636
methyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate
CID 22558791
methyl 3-[4-cyclopentyloxy-3-(1-ethylindol-5-yl)-5-nitrophenyl]propanoate
CID 22558946
3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid
CID 68826828
methyl 3-[3-(1-methylindol-5-yl)-5-nitro-4-(1-phenylethoxy)phenyl]propanoate
CID 22558813
3-[4-cyclopentyloxy-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid
CID 68828274
methyl 3-(3-chloro-4-hydroxy-5-naphthalen-2-ylphenyl)propanoate
CID 22558879
methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate
CID 22616629
methyl 3-[3-amino-4-[2-(4-methylphenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate
CID 22558773
methyl 3-[4-cyclopentyloxy-3-methyl-5-(1-methylindazol-5-yl)phenyl]propanoate
CID 68745059
3-[4-(cyclopentylmethoxy)-3-(1-methylindol-5-yl)-5-nitrophenyl]propanoic acid
CID 68826720
naphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2677389

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate?
The IUPAC name of methyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate (CID 22558933) is methyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate?
The canonical SMILES for methyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate is COC(=O)CCc1cc(-c2ccc3ccccc3c2)c(OC2CCCC2C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate?
The InChIKey is AZJGPNASLGGAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-17-6-5-9-24(17)32-26-22(21-12-11-19-7-3-4-8-20(19)16-21)14-18(10-13-25(28)31-2)15-23(26)27(29)30/h3-4,7-8,11-12,14-17,24H,5-6,9-10,13H2,1-2H3.
What are the key properties of methyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate?
methyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate has a molecular weight of 433.50 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate is sourced from PubChem (CID 22558933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).