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

C22H27NO6 — CID 7524346

IUPACethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCc1ccccc1OCC
InChIInChI=1S/C22H27NO6/c1-5-27-18-10-8-7-9-16(18)11-12-19(25)29-13-17(24)20-14(3)23-15(4)21(20)22(26)28-6-2/h7-10,23H,5-6,11-13H2,1-4H3
InChIKeyVMWBDQRBAHANPZ-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.57
Rot. Bonds10

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

ethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7524346) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7524346
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Nameethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCc1ccccc1OCC
InChIInChI=1S/C22H27NO6/c1-5-27-18-10-8-7-9-16(18)11-12-19(25)29-13-17(24)20-14(3)23-15(4)21(20)22(26)28-6-2/h7-10,23H,5-6,11-13H2,1-4H3
InChIKeyVMWBDQRBAHANPZ-UHFFFAOYSA-N
XLogP3.57
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-amino-2-oxoethyl) 3-(2-ethoxyphenyl)propanoate
CID 7523952
ethyl 2,5-dimethyl-4-[2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 3289230
ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5158622
ethyl 4-(2-benzoyloxyacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7514865
ethyl 2,5-dimethyl-4-[2-[4-(3-methylphenoxy)butanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 7148004
butyl 3-(2-ethoxyphenyl)propanoate
CID 113221188
ethyl 4-[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7903289
ethyl 2,5-dimethyl-4-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7555292
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 8731450
ethyl 5-(2-ethoxyphenyl)pentanoate
CID 118039876
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 8648600
(2-ethoxyphenyl) 3-(2-ethoxyphenyl)propanoate
CID 176892707

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 7524346) is ethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCc1ccccc1OCC.
What is the InChIKey of ethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is VMWBDQRBAHANPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-5-27-18-10-8-7-9-16(18)11-12-19(25)29-13-17(24)20-14(3)23-15(4)21(20)22(26)28-6-2/h7-10,23H,5-6,11-13H2,1-4H3.
What are the key properties of ethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(2-ethoxyphenyl)propanoyloxy]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7524346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).