methyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate

C25H27NO5 — CID 7782959

IUPACmethyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C)cc(C(=O)COC(=O)Cc2cccc3ccccc23)c1C
InChIInChI=1S/C25H27NO5/c1-17-14-22(18(2)26(17)13-7-12-24(28)30-3)23(27)16-31-25(29)15-20-10-6-9-19-8-4-5-11-21(19)20/h4-6,8-11,14H,7,12-13,15-16H2,1-3H3
InChIKeyZVVFYBOJFDDAHT-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.18
Rot. Bonds9

About methyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate

methyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate (PubChem CID 7782959) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate
PubChem CID7782959
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Namemethyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C)cc(C(=O)COC(=O)Cc2cccc3ccccc23)c1C
InChIInChI=1S/C25H27NO5/c1-17-14-22(18(2)26(17)13-7-12-24(28)30-3)23(27)16-31-25(29)15-20-10-6-9-19-8-4-5-11-21(19)20/h4-6,8-11,14H,7,12-13,15-16H2,1-3H3
InChIKeyZVVFYBOJFDDAHT-UHFFFAOYSA-N
XLogP4.18
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-[(2-naphthalen-1-ylacetyl)amino]acetate
CID 8573915
[2-[1-(4-methoxy-4-oxobutyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953744
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726178
methyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate
CID 7960058
methyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7415620
methyl 3-[3-[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7834335
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate
CID 42930682
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796265
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 7603594
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7659142
methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate
CID 2094136
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 7599844

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate (CID 7782959) is methyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate is COC(=O)CCCn1c(C)cc(C(=O)COC(=O)Cc2cccc3ccccc23)c1C.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate?
The InChIKey is ZVVFYBOJFDDAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-17-14-22(18(2)26(17)13-7-12-24(28)30-3)23(27)16-31-25(29)15-20-10-6-9-19-8-4-5-11-21(19)20/h4-6,8-11,14H,7,12-13,15-16H2,1-3H3.
What are the key properties of methyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate?
methyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate has a molecular weight of 421.49 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate is sourced from PubChem (CID 7782959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).