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

C23H16ClN3O5 — CID 126026591

IUPAC(5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Cl
InChIInChI=1S/C23H16ClN3O5/c1-13-4-5-15(10-18(13)24)26-8-2-3-14(26)9-17-21(28)25-23(30)27(22(17)29)16-6-7-19-20(11-16)32-12-31-19/h2-11H,12H2,1H3,(H,25,28,30)/b17-9+
InChIKeyLMDYRVUSUDNART-RQZCQDPDSA-N
MW449.85 g/mol
LogP3.83
Rot. Bonds3

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

(5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126026591) has the molecular formula C23H16ClN3O5 and a molecular weight of 449.85 g/mol. Its IUPAC name is (5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126026591
Molecular FormulaC23H16ClN3O5
Molecular Weight449.85 g/mol
Exact Mass449.08
IUPAC Name(5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Cl
InChIInChI=1S/C23H16ClN3O5/c1-13-4-5-15(10-18(13)24)26-8-2-3-14(26)9-17-21(28)25-23(30)27(22(17)29)16-6-7-19-20(11-16)32-12-31-19/h2-11H,12H2,1H3,(H,25,28,30)/b17-9+
InChIKeyLMDYRVUSUDNART-RQZCQDPDSA-N
XLogP3.83
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 53.83
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

5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3612986
3-[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126106268
(5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1286025
(5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126018008
(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126027012
(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2281760
(5E)-1-(3-chloro-4-methylphenyl)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126226996
1-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 930498
(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209762
1-(3-chloro-4-methylphenyl)-5-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3765339
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126241993
(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50855075

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126026591) is (5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(3-chloro-4-methylphenyl)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-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Cl.
What is the InChIKey of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is LMDYRVUSUDNART-RQZCQDPDSA-N. The full InChI is InChI=1S/C23H16ClN3O5/c1-13-4-5-15(10-18(13)24)26-8-2-3-14(26)9-17-21(28)25-23(30)27(22(17)29)16-6-7-19-20(11-16)32-12-31-19/h2-11H,12H2,1H3,(H,25,28,30)/b17-9+.
What are the key properties of (5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 449.85 g/mol, XLogP of 3.83, 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-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126026591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).