ethyl 5-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H21NO7 — CID 2161148

IUPACethyl 5-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C21H21NO7/c1-4-26-21(25)19-12(2)20(22-13(19)3)15(23)10-27-18(24)8-6-14-5-7-16-17(9-14)29-11-28-16/h5-9,22H,4,10-11H2,1-3H3/b8-6+
InChIKeyCMVAKPOPRHSSRO-SOFGYWHQSA-N
MW399.40 g/mol
LogP2.98
Rot. Bonds7

About ethyl 5-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2161148) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is ethyl 5-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2161148
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Nameethyl 5-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C21H21NO7/c1-4-26-21(25)19-12(2)20(22-13(19)3)15(23)10-27-18(24)8-6-14-5-7-16-17(9-14)29-11-28-16/h5-9,22H,4,10-11H2,1-3H3/b8-6+
InChIKeyCMVAKPOPRHSSRO-SOFGYWHQSA-N
XLogP2.98
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 5-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]-2,4-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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 2161148) is ethyl 5-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c1C.
What is the InChIKey of ethyl 5-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is CMVAKPOPRHSSRO-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H21NO7/c1-4-26-21(25)19-12(2)20(22-13(19)3)15(23)10-27-18(24)8-6-14-5-7-16-17(9-14)29-11-28-16/h5-9,22H,4,10-11H2,1-3H3/b8-6+.
What are the key properties of ethyl 5-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2161148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).