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

C20H23NO5 — CID 2100429

IUPACethyl 2,5-dimethyl-4-[2-(3-phenylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCc1ccccc1
InChIInChI=1S/C20H23NO5/c1-4-25-20(24)19-14(3)21-13(2)18(19)16(22)12-26-17(23)11-10-15-8-6-5-7-9-15/h5-9,21H,4,10-12H2,1-3H3
InChIKeyGVTZMACRXRTHAJ-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.17
Rot. Bonds8

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

ethyl 2,5-dimethyl-4-[2-(3-phenylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 2100429) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-(3-phenylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-(3-phenylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate
PubChem CID2100429
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Nameethyl 2,5-dimethyl-4-[2-(3-phenylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCc1ccccc1
InChIInChI=1S/C20H23NO5/c1-4-25-20(24)19-14(3)21-13(2)18(19)16(22)12-26-17(23)11-10-15-8-6-5-7-9-15/h5-9,21H,4,10-12H2,1-3H3
InChIKeyGVTZMACRXRTHAJ-UHFFFAOYSA-N
XLogP3.17
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-(3-phenylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-(3-phenylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate (CID 2100429) is ethyl 2,5-dimethyl-4-[2-(3-phenylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-(3-phenylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-(3-phenylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CCc1ccccc1.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-(3-phenylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is GVTZMACRXRTHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-4-25-20(24)19-14(3)21-13(2)18(19)16(22)12-26-17(23)11-10-15-8-6-5-7-9-15/h5-9,21H,4,10-12H2,1-3H3.
What are the key properties of ethyl 2,5-dimethyl-4-[2-(3-phenylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[2-(3-phenylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-(3-phenylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2100429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).