(5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C25H16Cl3FN2O4 — CID 126063874

IUPAC(5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(Cl)cc1N1C(=O)NC(=O)/C(=C\c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C1=O
InChIInChI=1S/C25H16Cl3FN2O4/c1-13-2-5-16(26)11-21(13)31-24(33)18(23(32)30-25(31)34)8-15-9-19(27)22(20(28)10-15)35-12-14-3-6-17(29)7-4-14/h2-11H,12H2,1H3,(H,30,32,34)/b18-8+
InChIKeyPDKYGQPFNWVJFI-QGMBQPNBSA-N
MW533.77 g/mol
LogP6.34
Rot. Bonds5

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

(5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126063874) has the molecular formula C25H16Cl3FN2O4 and a molecular weight of 533.77 g/mol. Its IUPAC name is (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126063874
Molecular FormulaC25H16Cl3FN2O4
Molecular Weight533.77 g/mol
Exact Mass532.02
IUPAC Name(5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(Cl)cc1N1C(=O)NC(=O)/C(=C\c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C1=O
InChIInChI=1S/C25H16Cl3FN2O4/c1-13-2-5-16(26)11-21(13)31-24(33)18(23(32)30-25(31)34)8-15-9-19(27)22(20(28)10-15)35-12-14-3-6-17(29)7-4-14/h2-11H,12H2,1H3,(H,30,32,34)/b18-8+
InChIKeyPDKYGQPFNWVJFI-QGMBQPNBSA-N
XLogP6.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.77
LogP ≤ 56.34
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'}

Analyze (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione with MolForge

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Related Compounds

(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377806
2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126076200
(5E)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 126065639
(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126050351
(5E)-5-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532477
(5E)-1-(5-chloro-2-methylphenyl)-5-[(3,5-dichloro-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126066784
2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126230006
(5E)-1-(2-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126066804
(5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126056310
(5E)-1-(4-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126065049
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377901
(5E)-1-(5-chloro-2-methylphenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126072727

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126063874) is (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(Cl)cc1N1C(=O)NC(=O)/C(=C\c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C1=O.
What is the InChIKey of (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is PDKYGQPFNWVJFI-QGMBQPNBSA-N. The full InChI is InChI=1S/C25H16Cl3FN2O4/c1-13-2-5-16(26)11-21(13)31-24(33)18(23(32)30-25(31)34)8-15-9-19(27)22(20(28)10-15)35-12-14-3-6-17(29)7-4-14/h2-11H,12H2,1H3,(H,30,32,34)/b18-8+.
What are the key properties of (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 533.77 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126063874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).