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

C19H21NO5 — CID 54685005

IUPACmethyl 1-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
SMILESCOC(=O)/C(=C(/C)O)n1c(C)c(C(=O)OC)c(-c2ccccc2)c1C
InChIInChI=1S/C19H21NO5/c1-11-15(14-9-7-6-8-10-14)16(18(22)24-4)12(2)20(11)17(13(3)21)19(23)25-5/h6-10,21H,1-5H3/b17-13+
InChIKeyXEOGNCBUMWEMNY-GHRIWEEISA-N
MW343.38 g/mol
LogP3.48
Rot. Bonds4

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

methyl 1-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate (PubChem CID 54685005) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 1-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
PubChem CID54685005
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namemethyl 1-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
SMILESCOC(=O)/C(=C(/C)O)n1c(C)c(C(=O)OC)c(-c2ccccc2)c1C
InChIInChI=1S/C19H21NO5/c1-11-15(14-9-7-6-8-10-14)16(18(22)24-4)12(2)20(11)17(13(3)21)19(23)25-5/h6-10,21H,1-5H3/b17-13+
InChIKeyXEOGNCBUMWEMNY-GHRIWEEISA-N
XLogP3.48
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
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'}

Analyze methyl 1-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 1-[(E)-1,3-dimethoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 13442164
methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate
CID 23030382
methyl 2,6-dimethyl-4-phenylbenzoate
CID 10376998
1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate
CID 135007945
methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 102498013
methyl 1-methyl-2-oxo-4-phenylquinoline-3-carboxylate
CID 154227733
methyl 1,3-dimethyl-5-phenylpyrazole-4-carboxylate
CID 22831861
methyl 2-methyl-4-oxo-5,6-diphenylpyran-3-carboxylate
CID 164684371
methyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate
CID 91672505
methyl 3-oxo-2-(2-oxopropyl)-5,6-diphenylpyridazine-4-carboxylate
CID 7731852
dimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate
CID 11581299
methyl 4-methyl-6-phenylpyrimidine-5-carboxylate
CID 135045136

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate (CID 54685005) is methyl 1-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate is COC(=O)/C(=C(/C)O)n1c(C)c(C(=O)OC)c(-c2ccccc2)c1C.
What is the InChIKey of methyl 1-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate?
The InChIKey is XEOGNCBUMWEMNY-GHRIWEEISA-N. The full InChI is InChI=1S/C19H21NO5/c1-11-15(14-9-7-6-8-10-14)16(18(22)24-4)12(2)20(11)17(13(3)21)19(23)25-5/h6-10,21H,1-5H3/b17-13+.
What are the key properties of methyl 1-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate?
methyl 1-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 54685005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).