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

C20H12ClFN2O4 — CID 2284127

IUPAC(5E)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2F)C1=O
InChIInChI=1S/C20H12ClFN2O4/c1-2-9-28-17-8-7-13(21)10-12(17)11-14-18(25)23-20(27)24(19(14)26)16-6-4-3-5-15(16)22/h1,3-8,10-11H,9H2,(H,23,25,27)/b14-11+
InChIKeyCNCYGOQRIRTBGF-SDNWHVSQSA-N
MW398.78 g/mol
LogP3.16
Rot. Bonds4

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

(5E)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2284127) has the molecular formula C20H12ClFN2O4 and a molecular weight of 398.78 g/mol. Its IUPAC name is (5E)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2284127
Molecular FormulaC20H12ClFN2O4
Molecular Weight398.78 g/mol
Exact Mass398.05
IUPAC Name(5E)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2F)C1=O
InChIInChI=1S/C20H12ClFN2O4/c1-2-9-28-17-8-7-13(21)10-12(17)11-14-18(25)23-20(27)24(19(14)26)16-6-4-3-5-15(16)22/h1,3-8,10-11H,9H2,(H,23,25,27)/b14-11+
InChIKeyCNCYGOQRIRTBGF-SDNWHVSQSA-N
XLogP3.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.78
LogP ≤ 53.16
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 2287435
5-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2900870
1-(2-fluorophenyl)-5-[(2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2898698
2-[4-chloro-2-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2179226
(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2267366
2-[4-chloro-2-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126382880
(5E)-5-[(5-chloro-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 96885241
(5E)-5-[(3-bromo-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532775
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 1336989
(5E)-1-(2-methylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 21377556
2-[2-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126367063
(5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126056471

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 2284127) is (5E)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2F)C1=O.
What is the InChIKey of (5E)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is CNCYGOQRIRTBGF-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H12ClFN2O4/c1-2-9-28-17-8-7-13(21)10-12(17)11-14-18(25)23-20(27)24(19(14)26)16-6-4-3-5-15(16)22/h1,3-8,10-11H,9H2,(H,23,25,27)/b14-11+.
What are the key properties of (5E)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 398.78 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2284127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).