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

C20H13ClN2O4 — CID 2884661

IUPAC1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C20H13ClN2O4/c1-2-11-27-16-9-3-13(4-10-16)12-17-18(24)22-20(26)23(19(17)25)15-7-5-14(21)6-8-15/h1,3-10,12H,11H2,(H,22,24,26)
InChIKeyKJPBROKPUKJOAZ-UHFFFAOYSA-N
MW380.79 g/mol
LogP3.02
Rot. Bonds4

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

1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2884661) has the molecular formula C20H13ClN2O4 and a molecular weight of 380.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2884661
Molecular FormulaC20H13ClN2O4
Molecular Weight380.79 g/mol
Exact Mass380.06
IUPAC Name1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C20H13ClN2O4/c1-2-11-27-16-9-3-13(4-10-16)12-17-18(24)22-20(26)23(19(17)25)15-7-5-14(21)6-8-15/h1,3-10,12H,11H2,(H,22,24,26)
InChIKeyKJPBROKPUKJOAZ-UHFFFAOYSA-N
XLogP3.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 53.02
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

(5Z)-1-(4-hydroxyphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 92972744
(5E)-1-(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363676
1-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4290695
5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4274778
2-[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 7316469
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1323557
(5E)-1-(2-methylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 21377556
1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3916265
2-[[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 1109572
(5E)-1-(3,4-dichlorophenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2286920
(5Z)-1-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6935141
(5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2201904

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2884661) is 1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is C#CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is KJPBROKPUKJOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O4/c1-2-11-27-16-9-3-13(4-10-16)12-17-18(24)22-20(26)23(19(17)25)15-7-5-14(21)6-8-15/h1,3-10,12H,11H2,(H,22,24,26).
What are the key properties of 1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 380.79 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2884661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).