4-[[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C27H22N2O7 — CID 126193665

IUPAC4-[[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H22N2O7/c1-16-6-12-20(13-7-16)29-25(31)21(24(30)28-27(29)34)14-19-4-3-5-22(35-2)23(19)36-15-17-8-10-18(11-9-17)26(32)33/h3-14H,15H2,1-2H3,(H,32,33)(H,28,30,34)/b21-14+
InChIKeyQDZOORPVDZYAGE-KGENOOAVSA-N
MW486.48 g/mol
LogP3.95
Rot. Bonds7

About 4-[[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126193665) has the molecular formula C27H22N2O7 and a molecular weight of 486.48 g/mol. Its IUPAC name is 4-[[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126193665
Molecular FormulaC27H22N2O7
Molecular Weight486.48 g/mol
Exact Mass486.14
IUPAC Name4-[[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H22N2O7/c1-16-6-12-20(13-7-16)29-25(31)21(24(30)28-27(29)34)14-19-4-3-5-22(35-2)23(19)36-15-17-8-10-18(11-9-17)26(32)33/h3-14H,15H2,1-2H3,(H,32,33)(H,28,30,34)/b21-14+
InChIKeyQDZOORPVDZYAGE-KGENOOAVSA-N
XLogP3.95
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 53.95
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'}

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Related Compounds

4-[[2-[(E)-[1-[4-(1-adamantyl)phenyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126194098
4-[[2-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126192878
4-[[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126194398
4-[[2-[(E)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2179128
5-[(2-methoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione
CID 2897434
4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 4263112
4-[[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126190611
2-[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile
CID 6090733
4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1368300
5-[(4-methoxynaphthalen-1-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1353396
4-[[2-bromo-4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 124601637
4-[[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126076960

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126193665) is 4-[[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is QDZOORPVDZYAGE-KGENOOAVSA-N. The full InChI is InChI=1S/C27H22N2O7/c1-16-6-12-20(13-7-16)29-25(31)21(24(30)28-27(29)34)14-19-4-3-5-22(35-2)23(19)36-15-17-8-10-18(11-9-17)26(32)33/h3-14H,15H2,1-2H3,(H,32,33)(H,28,30,34)/b21-14+.
What are the key properties of 4-[[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 486.48 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126193665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).