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

C21H16N2O6 — CID 121238131

IUPAC(5Z)-1-(4-hydroxyphenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC
InChIInChI=1S/C21H16N2O6/c1-3-10-29-17-9-4-13(12-18(17)28-2)11-16-19(25)22-21(27)23(20(16)26)14-5-7-15(24)8-6-14/h1,4-9,11-12,24H,10H2,2H3,(H,22,25,27)/b16-11-
InChIKeyDMZVKBJAWAEGHL-WJDWOHSUSA-N
MW392.37 g/mol
LogP2.08
Rot. Bonds5

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

(5Z)-1-(4-hydroxyphenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 121238131) has the molecular formula C21H16N2O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is (5Z)-1-(4-hydroxyphenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(4-hydroxyphenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID121238131
Molecular FormulaC21H16N2O6
Molecular Weight392.37 g/mol
Exact Mass392.10
IUPAC Name(5Z)-1-(4-hydroxyphenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC
InChIInChI=1S/C21H16N2O6/c1-3-10-29-17-9-4-13(12-18(17)28-2)11-16-19(25)22-21(27)23(20(16)26)14-5-7-15(24)8-6-14/h1,4-9,11-12,24H,10H2,2H3,(H,22,25,27)/b16-11-
InChIKeyDMZVKBJAWAEGHL-WJDWOHSUSA-N
XLogP2.08
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.08
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

(5Z)-1-(4-hydroxyphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 92972744
5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2900225
5-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid
CID 126055623
(5Z)-1-(3,5-dimethylphenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2267219
2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126386947
N-(2-chlorophenyl)-2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 126278313
2-[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1010661
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3930343
methyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 1359908
N-(2,5-dimethylphenyl)-2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 126269696
(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2267404
(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124533430

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-hydroxyphenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(4-hydroxyphenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 121238131) is (5Z)-1-(4-hydroxyphenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(4-hydroxyphenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(4-hydroxyphenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC.
What is the InChIKey of (5Z)-1-(4-hydroxyphenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is DMZVKBJAWAEGHL-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H16N2O6/c1-3-10-29-17-9-4-13(12-18(17)28-2)11-16-19(25)22-21(27)23(20(16)26)14-5-7-15(24)8-6-14/h1,4-9,11-12,24H,10H2,2H3,(H,22,25,27)/b16-11-.
What are the key properties of (5Z)-1-(4-hydroxyphenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(4-hydroxyphenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 392.37 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-hydroxyphenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 121238131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).