(5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C22H14ClN3O5 — CID 1339439

IUPAC(5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cccn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClN3O5/c23-13-3-5-14(6-4-13)25-9-1-2-15(25)10-17-20(27)24-22(29)26(21(17)28)16-7-8-18-19(11-16)31-12-30-18/h1-11H,12H2,(H,24,27,29)/b17-10+
InChIKeyQMDWAELFPZXJJX-LICLKQGHSA-N
MW435.82 g/mol
LogP3.53
Rot. Bonds3

About (5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1339439) has the molecular formula C22H14ClN3O5 and a molecular weight of 435.82 g/mol. Its IUPAC name is (5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1339439
Molecular FormulaC22H14ClN3O5
Molecular Weight435.82 g/mol
Exact Mass435.06
IUPAC Name(5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cccn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClN3O5/c23-13-3-5-14(6-4-13)25-9-1-2-15(25)10-17-20(27)24-22(29)26(21(17)28)16-7-8-18-19(11-16)31-12-30-18/h1-11H,12H2,(H,24,27,29)/b17-10+
InChIKeyQMDWAELFPZXJJX-LICLKQGHSA-N
XLogP3.53
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 53.53
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'}

Analyze (5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1339439) is (5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cccn1-c1ccc(Cl)cc1.
What is the InChIKey of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is QMDWAELFPZXJJX-LICLKQGHSA-N. The full InChI is InChI=1S/C22H14ClN3O5/c23-13-3-5-14(6-4-13)25-9-1-2-15(25)10-17-20(27)24-22(29)26(21(17)28)16-7-8-18-19(11-16)31-12-30-18/h1-11H,12H2,(H,24,27,29)/b17-10+.
What are the key properties of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 435.82 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1339439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).