ethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H25NO7 — CID 35726512

IUPACethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCOc2ccc(OC)cc2)c1C
InChIInChI=1S/C21H25NO7/c1-5-27-21(25)19-13(2)20(22-14(19)3)17(23)12-29-18(24)10-11-28-16-8-6-15(26-4)7-9-16/h6-9,22H,5,10-12H2,1-4H3
InChIKeyOGWLVJRVMVCRND-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.01
Rot. Bonds10

About ethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 35726512) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is ethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID35726512
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Nameethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCOc2ccc(OC)cc2)c1C
InChIInChI=1S/C21H25NO7/c1-5-27-21(25)19-13(2)20(22-14(19)3)17(23)12-29-18(24)10-11-28-16-8-6-15(26-4)7-9-16/h6-9,22H,5,10-12H2,1-4H3
InChIKeyOGWLVJRVMVCRND-UHFFFAOYSA-N
XLogP3.01
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 29180013
ethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 31658940
ethyl 2,4-dimethyl-5-[2-(2-naphthalen-2-yloxyacetyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 4008038
methyl 2,4-dimethyl-5-[2-[3-(2-methylphenoxy)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 30026362
ethyl 5-[2-(2-bromo-5-methoxybenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5097887
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 2429297
2-O-ethyl 4-O-[(4-methoxyphenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16577366
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 3343545
ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5158622
4-O-[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2638962
ethyl 5-[1-(4-methoxyphenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55560304

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 35726512) is ethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCOc2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is OGWLVJRVMVCRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7/c1-5-27-21(25)19-13(2)20(22-14(19)3)17(23)12-29-18(24)10-11-28-16-8-6-15(26-4)7-9-16/h6-9,22H,5,10-12H2,1-4H3.
What are the key properties of ethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 35726512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).