methyl 1-[(E)-1,3-dimethoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate

C20H23NO5 — CID 13442164

IUPACmethyl 1-[(E)-1,3-dimethoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
SMILESCOC(=O)/C(=C(/C)OC)n1c(C)c(C(=O)OC)c(-c2ccccc2)c1C
InChIInChI=1S/C20H23NO5/c1-12-16(15-10-8-7-9-11-15)17(19(22)25-5)13(2)21(12)18(14(3)24-4)20(23)26-6/h7-11H,1-6H3/b18-14+
InChIKeyFIQROSAHWJKQTD-NBVRZTHBSA-N
MW357.41 g/mol
LogP3.57
Rot. Bonds5

About methyl 1-[(E)-1,3-dimethoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate

methyl 1-[(E)-1,3-dimethoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate (PubChem CID 13442164) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl 1-[(E)-1,3-dimethoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-1,3-dimethoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
PubChem CID13442164
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Namemethyl 1-[(E)-1,3-dimethoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
SMILESCOC(=O)/C(=C(/C)OC)n1c(C)c(C(=O)OC)c(-c2ccccc2)c1C
InChIInChI=1S/C20H23NO5/c1-12-16(15-10-8-7-9-11-15)17(19(22)25-5)13(2)21(12)18(14(3)24-4)20(23)26-6/h7-11H,1-6H3/b18-14+
InChIKeyFIQROSAHWJKQTD-NBVRZTHBSA-N
XLogP3.57
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-1,3-dimethoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-[(E)-1,3-dimethoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate (CID 13442164) is methyl 1-[(E)-1,3-dimethoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-[(E)-1,3-dimethoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-[(E)-1,3-dimethoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate is COC(=O)/C(=C(/C)OC)n1c(C)c(C(=O)OC)c(-c2ccccc2)c1C.
What is the InChIKey of methyl 1-[(E)-1,3-dimethoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate?
The InChIKey is FIQROSAHWJKQTD-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H23NO5/c1-12-16(15-10-8-7-9-11-15)17(19(22)25-5)13(2)21(12)18(14(3)24-4)20(23)26-6/h7-11H,1-6H3/b18-14+.
What are the key properties of methyl 1-[(E)-1,3-dimethoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate?
methyl 1-[(E)-1,3-dimethoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-1,3-dimethoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 13442164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).