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

C23H18ClN3O4 — CID 2281301

IUPAC(5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C23H18ClN3O4/c1-2-31-19-11-9-17(10-12-19)27-22(29)20(21(28)25-23(27)30)14-18-4-3-13-26(18)16-7-5-15(24)6-8-16/h3-14H,2H2,1H3,(H,25,28,30)/b20-14+
InChIKeyBPDWAFWVAOWESE-XSFVSMFZSA-N
MW435.87 g/mol
LogP4.20
Rot. Bonds5

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

(5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2281301) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is (5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2281301
Molecular FormulaC23H18ClN3O4
Molecular Weight435.87 g/mol
Exact Mass435.10
IUPAC Name(5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C23H18ClN3O4/c1-2-31-19-11-9-17(10-12-19)27-22(29)20(21(28)25-23(27)30)14-18-4-3-13-26(18)16-7-5-15(24)6-8-16/h3-14H,2H2,1H3,(H,25,28,30)/b20-14+
InChIKeyBPDWAFWVAOWESE-XSFVSMFZSA-N
XLogP4.20
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5E)-1-(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363676
(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2281760
(5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1323564
(5Z)-5-[(2,4-dichlorophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2288282
(5E)-1-phenyl-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6228822
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126241993
4-[2-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 4270446
1-(4-ethoxyphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1325992
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-(4-ethoxyphenyl)-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856201
(5Z)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2289453
1-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4290695

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 2281301) is (5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of (5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is BPDWAFWVAOWESE-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c1-2-31-19-11-9-17(10-12-19)27-22(29)20(21(28)25-23(27)30)14-18-4-3-13-26(18)16-7-5-15(24)6-8-16/h3-14H,2H2,1H3,(H,25,28,30)/b20-14+.
What are the key properties of (5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 435.87 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2281301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).