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

C23H17ClN2O7 — CID 2287196

IUPAC4-[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
SMILESC#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1OCC
InChIInChI=1S/C23H17ClN2O7/c1-3-9-33-19-17(24)11-13(12-18(19)32-4-2)10-16-20(27)25-23(31)26(21(16)28)15-7-5-14(6-8-15)22(29)30/h1,5-8,10-12H,4,9H2,2H3,(H,29,30)(H,25,27,31)/b16-10-
InChIKeyXCTASCWOQNQLRO-YBEGLDIGSA-N
MW468.85 g/mol
LogP3.12
Rot. Bonds7

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

4-[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid (PubChem CID 2287196) has the molecular formula C23H17ClN2O7 and a molecular weight of 468.85 g/mol. Its IUPAC name is 4-[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
PubChem CID2287196
Molecular FormulaC23H17ClN2O7
Molecular Weight468.85 g/mol
Exact Mass468.07
IUPAC Name4-[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
SMILESC#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1OCC
InChIInChI=1S/C23H17ClN2O7/c1-3-9-33-19-17(24)11-13(12-18(19)32-4-2)10-16-20(27)25-23(31)26(21(16)28)15-7-5-14(6-8-15)22(29)30/h1,5-8,10-12H,4,9H2,2H3,(H,29,30)(H,25,27,31)/b16-10-
InChIKeyXCTASCWOQNQLRO-YBEGLDIGSA-N
XLogP3.12
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.85
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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
5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2924633
4-[(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 2287225
4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 2287435
(5E)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 6072097
4-[[2-chloro-6-ethoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126081183
5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2892797
4-[[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126080052
2-[2-chloro-6-ethoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126233942
4-[[2,6-dichloro-4-[(E)-[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 46497577
3-[5-[[4-[(4-carboxyphenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3532595

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid?
The IUPAC name of 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) is 4-[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid.
What is the SMILES notation for 4-[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid?
The canonical SMILES for 4-[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid is C#CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1OCC.
What is the InChIKey of 4-[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid?
The InChIKey is XCTASCWOQNQLRO-YBEGLDIGSA-N. The full InChI is InChI=1S/C23H17ClN2O7/c1-3-9-33-19-17(24)11-13(12-18(19)32-4-2)10-16-20(27)25-23(31)26(21(16)28)15-7-5-14(6-8-15)22(29)30/h1,5-8,10-12H,4,9H2,2H3,(H,29,30)(H,25,27,31)/b16-10-.
What are the key properties of 4-[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid?
4-[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 468.85 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 2287196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).