(5E)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

C30H22Cl2N2O5 — CID 126046727

IUPAC(5E)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3OCc3cccc4ccccc34)C2=O)cc1
InChIInChI=1S/C30H22Cl2N2O5/c1-2-38-23-12-10-22(11-13-23)34-29(36)25(28(35)33-30(34)37)15-20-14-21(31)16-26(32)27(20)39-17-19-8-5-7-18-6-3-4-9-24(18)19/h3-16H,2,17H2,1H3,(H,33,35,37)/b25-15+
InChIKeyGFSUYEIUIOCSJZ-MFKUBSTISA-N
MW561.42 g/mol
LogP6.79
Rot. Bonds7

About (5E)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126046727) has the molecular formula C30H22Cl2N2O5 and a molecular weight of 561.42 g/mol. Its IUPAC name is (5E)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126046727
Molecular FormulaC30H22Cl2N2O5
Molecular Weight561.42 g/mol
Exact Mass560.09
IUPAC Name(5E)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3OCc3cccc4ccccc34)C2=O)cc1
InChIInChI=1S/C30H22Cl2N2O5/c1-2-38-23-12-10-22(11-13-23)34-29(36)25(28(35)33-30(34)37)15-20-14-21(31)16-26(32)27(20)39-17-19-8-5-7-18-6-3-4-9-24(18)19/h3-16H,2,17H2,1H3,(H,33,35,37)/b25-15+
InChIKeyGFSUYEIUIOCSJZ-MFKUBSTISA-N
XLogP6.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.42
LogP ≤ 56.79
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-(3-chloro-4-methylphenyl)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126056118
(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126053555
(5E)-1-(4-chlorophenyl)-5-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126063296
(5E)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126053457
(5E)-5-[[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126050854
(5Z)-5-[(2,4-dichlorophenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2288282
1-(4-chlorophenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3303347
(5Z)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 56727948
(5E)-1-(3-chloro-4-methylphenyl)-5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126052242
(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126055598
(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126055366
(5E)-5-[[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 126064457

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126046727) is (5E)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3OCc3cccc4ccccc34)C2=O)cc1.
What is the InChIKey of (5E)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is GFSUYEIUIOCSJZ-MFKUBSTISA-N. The full InChI is InChI=1S/C30H22Cl2N2O5/c1-2-38-23-12-10-22(11-13-23)34-29(36)25(28(35)33-30(34)37)15-20-14-21(31)16-26(32)27(20)39-17-19-8-5-7-18-6-3-4-9-24(18)19/h3-16H,2,17H2,1H3,(H,33,35,37)/b25-15+.
What are the key properties of (5E)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 561.42 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126046727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).