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

C22H25NO7 — CID 31658940

IUPACethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)CCOc2ccc(C(C)=O)cc2)c1C
InChIInChI=1S/C22H25NO7/c1-5-28-22(27)21-13(2)20(14(3)23-21)18(25)12-30-19(26)10-11-29-17-8-6-16(7-9-17)15(4)24/h6-9,23H,5,10-12H2,1-4H3
InChIKeyKWEJFDPCGPKERQ-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.21
Rot. Bonds10

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

ethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 31658940) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is ethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID31658940
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Nameethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)CCOc2ccc(C(C)=O)cc2)c1C
InChIInChI=1S/C22H25NO7/c1-5-28-22(27)21-13(2)20(14(3)23-21)18(25)12-30-19(26)10-11-29-17-8-6-16(7-9-17)15(4)24/h6-9,23H,5,10-12H2,1-4H3
InChIKeyKWEJFDPCGPKERQ-UHFFFAOYSA-N
XLogP3.21
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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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 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 35726512
ethyl 3,5-dimethyl-4-[2-(4-propanoylphenoxy)acetyl]-1H-pyrrole-2-carboxylate
CID 16596078
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 2699760
ethyl 4-[2-[2-[(3,4-diethoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41414803
ethyl 3,5-dimethyl-4-[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
CID 16599982
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 2429297
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7702059
[2-(4-acetylanilino)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 16535326
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191612
[2-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 41489883
ethyl 3,5-dimethyl-4-[2-(4-methyl-3-sulfamoylbenzoyl)oxyacetyl]-1H-pyrrole-2-carboxylate
CID 42146532

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 31658940) is ethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)CCOc2ccc(C(C)=O)cc2)c1C.
What is the InChIKey of ethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is KWEJFDPCGPKERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7/c1-5-28-22(27)21-13(2)20(14(3)23-21)18(25)12-30-19(26)10-11-29-17-8-6-16(7-9-17)15(4)24/h6-9,23H,5,10-12H2,1-4H3.
What are the key properties of ethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 415.44 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(4-acetylphenoxy)propanoyloxy]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 31658940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).