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

C27H23ClN2O5 — CID 21377701

IUPAC(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C27H23ClN2O5/c1-3-34-24-15-18(12-13-23(24)35-16-19-9-5-6-10-21(19)28)14-20-25(31)29-27(33)30(26(20)32)22-11-7-4-8-17(22)2/h4-15H,3,16H2,1-2H3,(H,29,31,33)/b20-14+
InChIKeyFRQKRXKCSYWNMM-XSFVSMFZSA-N
MW490.94 g/mol
LogP5.29
Rot. Bonds7

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

(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 21377701) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID21377701
Molecular FormulaC27H23ClN2O5
Molecular Weight490.94 g/mol
Exact Mass490.13
IUPAC Name(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C27H23ClN2O5/c1-3-34-24-15-18(12-13-23(24)35-16-19-9-5-6-10-21(19)28)14-20-25(31)29-27(33)30(26(20)32)22-11-7-4-8-17(22)2/h4-15H,3,16H2,1-2H3,(H,29,31,33)/b20-14+
InChIKeyFRQKRXKCSYWNMM-XSFVSMFZSA-N
XLogP5.29
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.94
LogP ≤ 55.29
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-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6149520
(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377704
(5E)-1-(2,3-dichlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126107155
methyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 21377709
(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377610
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124652668
[2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate
CID 3885051
(5E)-1-(2-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1341958
(5E)-1-(2-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126226941
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 56693797
5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 4122608
2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126274326

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 21377701) is (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OCc1ccccc1Cl.
What is the InChIKey of (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is FRQKRXKCSYWNMM-XSFVSMFZSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c1-3-34-24-15-18(12-13-23(24)35-16-19-9-5-6-10-21(19)28)14-20-25(31)29-27(33)30(26(20)32)22-11-7-4-8-17(22)2/h4-15H,3,16H2,1-2H3,(H,29,31,33)/b20-14+.
What are the key properties of (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 490.94 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21377701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).