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

C20H16ClFN2O4 — CID 50871118

IUPAC5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccccc2OCc2c(F)cccc2Cl)C(=O)N(C)C1=O
InChIInChI=1S/C20H16ClFN2O4/c1-23-18(25)13(19(26)24(2)20(23)27)10-12-6-3-4-9-17(12)28-11-14-15(21)7-5-8-16(14)22/h3-10H,11H2,1-2H3
InChIKeyASMSQPBDZAUMRR-UHFFFAOYSA-N
MW402.81 g/mol
LogP3.49
Rot. Bonds4

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

5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 50871118) has the molecular formula C20H16ClFN2O4 and a molecular weight of 402.81 g/mol. Its IUPAC name is 5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID50871118
Molecular FormulaC20H16ClFN2O4
Molecular Weight402.81 g/mol
Exact Mass402.08
IUPAC Name5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccccc2OCc2c(F)cccc2Cl)C(=O)N(C)C1=O
InChIInChI=1S/C20H16ClFN2O4/c1-23-18(25)13(19(26)24(2)20(23)27)10-12-6-3-4-9-17(12)28-11-14-15(21)7-5-8-16(14)22/h3-10H,11H2,1-2H3
InChIKeyASMSQPBDZAUMRR-UHFFFAOYSA-N
XLogP3.49
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 53.49
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 50871118) is 5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2ccccc2OCc2c(F)cccc2Cl)C(=O)N(C)C1=O.
What is the InChIKey of 5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is ASMSQPBDZAUMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O4/c1-23-18(25)13(19(26)24(2)20(23)27)10-12-6-3-4-9-17(12)28-11-14-15(21)7-5-8-16(14)22/h3-10H,11H2,1-2H3.
What are the key properties of 5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 402.81 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50871118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).