ethyl 4-[3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate

C31H25N3O5 — CID 3128243

IUPACethyl 4-[3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)N(C)C3=O)c2-c2ccccc2)cc1
InChIInChI=1S/C31H25N3O5/c1-3-39-30(37)22-14-16-24(17-15-22)34-26(20-10-6-4-7-11-20)19-23(27(34)21-12-8-5-9-13-21)18-25-28(35)32-31(38)33(2)29(25)36/h4-19H,3H2,1-2H3,(H,32,35,38)
InChIKeyYRPAHHYUNNNCNV-UHFFFAOYSA-N
MW519.56 g/mol
LogP5.08
Rot. Bonds6

About ethyl 4-[3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate

ethyl 4-[3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate (PubChem CID 3128243) has the molecular formula C31H25N3O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is ethyl 4-[3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate
PubChem CID3128243
Molecular FormulaC31H25N3O5
Molecular Weight519.56 g/mol
Exact Mass519.18
IUPAC Nameethyl 4-[3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)N(C)C3=O)c2-c2ccccc2)cc1
InChIInChI=1S/C31H25N3O5/c1-3-39-30(37)22-14-16-24(17-15-22)34-26(20-10-6-4-7-11-20)19-23(27(34)21-12-8-5-9-13-21)18-25-28(35)32-31(38)33(2)29(25)36/h4-19H,3H2,1-2H3,(H,32,35,38)
InChIKeyYRPAHHYUNNNCNV-UHFFFAOYSA-N
XLogP5.08
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 4241642
ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 6373939
ethyl 4-[3-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 126101639
methyl 4-[2,5-dimethyl-3-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzoate
CID 1342385
ethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate
CID 39373772
(5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532437
ethyl 4-[3-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 50872161
ethyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 5441977
(5Z)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126383189
ethyl 4-[3-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 124534435
ethyl 4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1109676
ethyl 4-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2186568

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate (CID 3128243) is ethyl 4-[3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(C=C3C(=O)NC(=O)N(C)C3=O)c2-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate?
The InChIKey is YRPAHHYUNNNCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O5/c1-3-39-30(37)22-14-16-24(17-15-22)34-26(20-10-6-4-7-11-20)19-23(27(34)21-12-8-5-9-13-21)18-25-28(35)32-31(38)33(2)29(25)36/h4-19H,3H2,1-2H3,(H,32,35,38).
What are the key properties of ethyl 4-[3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate?
ethyl 4-[3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate has a molecular weight of 519.56 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate is sourced from PubChem (CID 3128243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).