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

C20H20N2O7 — CID 2467391

IUPACethyl 2,5-dimethyl-4-[2-[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O7/c1-4-28-20(25)19-13(3)21-12(2)18(19)16(23)11-29-17(24)10-9-14-7-5-6-8-15(14)22(26)27/h5-10,21H,4,11H2,1-3H3/b10-9+
InChIKeyCXNZVGPFTLRZDX-MDZDMXLPSA-N
MW400.39 g/mol
LogP3.16
Rot. Bonds8

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

ethyl 2,5-dimethyl-4-[2-[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate (PubChem CID 2467391) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
PubChem CID2467391
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Nameethyl 2,5-dimethyl-4-[2-[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O7/c1-4-28-20(25)19-13(3)21-12(2)18(19)16(23)11-29-17(24)10-9-14-7-5-6-8-15(14)22(26)27/h5-10,21H,4,11H2,1-3H3/b10-9+
InChIKeyCXNZVGPFTLRZDX-MDZDMXLPSA-N
XLogP3.16
TPSA128.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate (CID 2467391) is ethyl 2,5-dimethyl-4-[2-[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is CXNZVGPFTLRZDX-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-4-28-20(25)19-13(3)21-12(2)18(19)16(23)11-29-17(24)10-9-14-7-5-6-8-15(14)22(26)27/h5-10,21H,4,11H2,1-3H3/b10-9+.
What are the key properties of ethyl 2,5-dimethyl-4-[2-[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[2-[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2467391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).