4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid

C21H13ClN2O6 — CID 2287435

IUPAC4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
SMILESC#CCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C21H13ClN2O6/c1-2-9-30-17-8-5-14(22)10-13(17)11-16-18(25)23-21(29)24(19(16)26)15-6-3-12(4-7-15)20(27)28/h1,3-8,10-11H,9H2,(H,27,28)(H,23,25,29)/b16-11-
InChIKeyHCLXWQCYMNTYSM-WJDWOHSUSA-N
MW424.80 g/mol
LogP2.72
Rot. Bonds5

About 4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid

4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid (PubChem CID 2287435) has the molecular formula C21H13ClN2O6 and a molecular weight of 424.80 g/mol. Its IUPAC name is 4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
PubChem CID2287435
Molecular FormulaC21H13ClN2O6
Molecular Weight424.80 g/mol
Exact Mass424.05
IUPAC Name4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
SMILESC#CCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C21H13ClN2O6/c1-2-9-30-17-8-5-14(22)10-13(17)11-16-18(25)23-21(29)24(19(16)26)15-6-3-12(4-7-15)20(27)28/h1,3-8,10-11H,9H2,(H,27,28)(H,23,25,29)/b16-11-
InChIKeyHCLXWQCYMNTYSM-WJDWOHSUSA-N
XLogP2.72
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.80
LogP ≤ 52.72
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'}

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Related Compounds

4-[[4-chloro-2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126072562
(5E)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 2284127
4-[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 2287196
2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid
CID 126051682
(5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126056471
(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2267366
1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884661
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)-5-[(5-chloro-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 96885241
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid?
The IUPAC name of 4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid (CID 2287435) is 4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid.
What is the SMILES notation for 4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid?
The canonical SMILES for 4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid is C#CCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid?
The InChIKey is HCLXWQCYMNTYSM-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H13ClN2O6/c1-2-9-30-17-8-5-14(22)10-13(17)11-16-18(25)23-21(29)24(19(16)26)15-6-3-12(4-7-15)20(27)28/h1,3-8,10-11H,9H2,(H,27,28)(H,23,25,29)/b16-11-.
What are the key properties of 4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid?
4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 424.80 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 2287435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).