(5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione

C20H12Cl2N2O5 — CID 126056471

IUPAC(5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O
InChIInChI=1S/C20H12Cl2N2O5/c1-2-7-29-17-11(8-12(21)10-16(17)22)9-15-18(26)23-20(28)24(19(15)27)13-3-5-14(25)6-4-13/h1,3-6,8-10,25H,7H2,(H,23,26,28)/b15-9+
InChIKeyZRKTWKLHAXNROG-OQLLNIDSSA-N
MW431.23 g/mol
LogP3.38
Rot. Bonds4

About (5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126056471) has the molecular formula C20H12Cl2N2O5 and a molecular weight of 431.23 g/mol. Its IUPAC name is (5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126056471
Molecular FormulaC20H12Cl2N2O5
Molecular Weight431.23 g/mol
Exact Mass430.01
IUPAC Name(5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O
InChIInChI=1S/C20H12Cl2N2O5/c1-2-7-29-17-11(8-12(21)10-16(17)22)9-15-18(26)23-20(28)24(19(15)27)13-3-5-14(25)6-4-13/h1,3-6,8-10,25H,7H2,(H,23,26,28)/b15-9+
InChIKeyZRKTWKLHAXNROG-OQLLNIDSSA-N
XLogP3.38
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.23
LogP ≤ 53.38
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126052000
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-chlorophenyl)-5-[[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126063296
5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2924633
(5E)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126053457
methyl 4-[(5Z)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 2178942
methyl 4-[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 2931056
(5Z)-1-(4-hydroxyphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 92972744
4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 2287435
(5E)-5-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126050088
(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-(4-chlorophenyl)-5-[[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126060837

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126056471) is (5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione is C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O.
What is the InChIKey of (5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ZRKTWKLHAXNROG-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H12Cl2N2O5/c1-2-7-29-17-11(8-12(21)10-16(17)22)9-15-18(26)23-20(28)24(19(15)27)13-3-5-14(25)6-4-13/h1,3-6,8-10,25H,7H2,(H,23,26,28)/b15-9+.
What are the key properties of (5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 431.23 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126056471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).