(5E)-5-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione

C24H13Cl5N2O4 — CID 126050088

IUPAC(5E)-5-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H13Cl5N2O4/c25-14-3-1-12(2-4-14)11-35-21-13(7-15(26)9-20(21)29)8-17-22(32)30-24(34)31(23(17)33)16-5-6-18(27)19(28)10-16/h1-10H,11H2,(H,30,32,34)/b17-8+
InChIKeySWFFZNTXAGDTNB-CAOOACKPSA-N
MW570.64 g/mol
LogP7.20
Rot. Bonds5

About (5E)-5-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126050088) has the molecular formula C24H13Cl5N2O4 and a molecular weight of 570.64 g/mol. Its IUPAC name is (5E)-5-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126050088
Molecular FormulaC24H13Cl5N2O4
Molecular Weight570.64 g/mol
Exact Mass567.93
IUPAC Name(5E)-5-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H13Cl5N2O4/c25-14-3-1-12(2-4-14)11-35-21-13(7-15(26)9-20(21)29)8-17-22(32)30-24(34)31(23(17)33)16-5-6-18(27)19(28)10-16/h1-10H,11H2,(H,30,32,34)/b17-8+
InChIKeySWFFZNTXAGDTNB-CAOOACKPSA-N
XLogP7.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126052000
(5E)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126053457
(5E)-1-(4-chlorophenyl)-5-[[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126060837
(5E)-1-(4-chlorophenyl)-5-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126063296
4-[[2,4-dichloro-6-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126076891
(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126055366
(5E)-1-(3-chloro-4-methylphenyl)-5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126052242
(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126055531
(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-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126050854
(5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126056471
(5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532472

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione (CID 126050088) is (5E)-5-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1.
What is the InChIKey of (5E)-5-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is SWFFZNTXAGDTNB-CAOOACKPSA-N. The full InChI is InChI=1S/C24H13Cl5N2O4/c25-14-3-1-12(2-4-14)11-35-21-13(7-15(26)9-20(21)29)8-17-22(32)30-24(34)31(23(17)33)16-5-6-18(27)19(28)10-16/h1-10H,11H2,(H,30,32,34)/b17-8+.
What are the key properties of (5E)-5-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 570.64 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126050088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).