5-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid

C19H14N2O7 — CID 126055623

IUPAC5-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1C(=O)O
InChIInChI=1S/C19H14N2O7/c1-28-15-7-2-10(8-13(15)18(25)26)9-14-16(23)20-19(27)21(17(14)24)11-3-5-12(22)6-4-11/h2-9,22H,1H3,(H,25,26)(H,20,23,27)/b14-9-
InChIKeyVPSUFOOWVASNOO-ZROIWOOFSA-N
MW382.33 g/mol
LogP1.77
Rot. Bonds4

About 5-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid

5-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid (PubChem CID 126055623) has the molecular formula C19H14N2O7 and a molecular weight of 382.33 g/mol. Its IUPAC name is 5-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid
PubChem CID126055623
Molecular FormulaC19H14N2O7
Molecular Weight382.33 g/mol
Exact Mass382.08
IUPAC Name5-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1C(=O)O
InChIInChI=1S/C19H14N2O7/c1-28-15-7-2-10(8-13(15)18(25)26)9-14-16(23)20-19(27)21(17(14)24)11-3-5-12(22)6-4-11/h2-9,22H,1H3,(H,25,26)(H,20,23,27)/b14-9-
InChIKeyVPSUFOOWVASNOO-ZROIWOOFSA-N
XLogP1.77
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 51.77
H-Bond Donors ≤ 53
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'}

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Related Compounds

5-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid
CID 2890225
(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2201806
2-ethoxy-5-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]benzoic acid
CID 5159306
(5Z)-1-(4-hydroxyphenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 121238131
(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126050057
[2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
CID 126070377
5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2900225
2-[2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126231635
2-[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1010661
4-[[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1359357
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
2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126386947

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid (CID 126055623) is 5-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid is COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1C(=O)O.
What is the InChIKey of 5-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid?
The InChIKey is VPSUFOOWVASNOO-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H14N2O7/c1-28-15-7-2-10(8-13(15)18(25)26)9-14-16(23)20-19(27)21(17(14)24)11-3-5-12(22)6-4-11/h2-9,22H,1H3,(H,25,26)(H,20,23,27)/b14-9-.
What are the key properties of 5-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid?
5-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid has a molecular weight of 382.33 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 126055623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).