methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate

C32H27N3O5 — CID 124533038

IUPACmethyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)N(c4ccccc4)C(=O)N(c4ccc(C)cc4)C3=O)c2C)cc1
InChIInChI=1S/C32H27N3O5/c1-20-10-14-27(15-11-20)35-30(37)28(29(36)34(32(35)39)25-8-6-5-7-9-25)19-24-18-21(2)33(22(24)3)26-16-12-23(13-17-26)31(38)40-4/h5-19H,1-4H3/b28-19+
InChIKeyJNJKTPBXQNIUTA-TURZUDJPSA-N
MW533.58 g/mol
LogP5.77
Rot. Bonds5

About methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate

methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate (PubChem CID 124533038) has the molecular formula C32H27N3O5 and a molecular weight of 533.58 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
PubChem CID124533038
Molecular FormulaC32H27N3O5
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Namemethyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)N(c4ccccc4)C(=O)N(c4ccc(C)cc4)C3=O)c2C)cc1
InChIInChI=1S/C32H27N3O5/c1-20-10-14-27(15-11-20)35-30(37)28(29(36)34(32(35)39)25-8-6-5-7-9-25)19-24-18-21(2)33(22(24)3)26-16-12-23(13-17-26)31(38)40-4/h5-19H,1-4H3/b28-19+
InChIKeyJNJKTPBXQNIUTA-TURZUDJPSA-N
XLogP5.77
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 124533036
methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-3-methylbenzoate
CID 124533053
methyl 4-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1363363
methyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4033799
methyl 4-[3-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2894364
5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126192956
methyl 4-[2,5-dimethyl-3-[(Z)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 124652673
methyl 4-[3-[(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126024725
methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 126065879
methyl (4Z)-4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 126058429
methyl (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methyl-1-(3-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 126002572
(5E)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126027546

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate (CID 124533038) is methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)N(c4ccccc4)C(=O)N(c4ccc(C)cc4)C3=O)c2C)cc1.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate?
The InChIKey is JNJKTPBXQNIUTA-TURZUDJPSA-N. The full InChI is InChI=1S/C32H27N3O5/c1-20-10-14-27(15-11-20)35-30(37)28(29(36)34(32(35)39)25-8-6-5-7-9-25)19-24-18-21(2)33(22(24)3)26-16-12-23(13-17-26)31(38)40-4/h5-19H,1-4H3/b28-19+.
What are the key properties of methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate?
methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate has a molecular weight of 533.58 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 124533038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).