N-[5-[3,5-bis[3-[[hydroxy(phenoxy)methylidene]amino]-4-methylphenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]-1-phenoxymethanimidic acid

C45H36N6O9 — CID 136918647

IUPACN-[5-[3,5-bis[3-[[hydroxy(phenoxy)methylidene]amino]-4-methylphenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]-1-phenoxymethanimidic acid
SMILESCc1ccc(-n2c(=O)n(-c3ccc(C)c(/N=C(\O)Oc4ccccc4)c3)c(=O)n(-c3ccc(C)c(/N=C(\O)Oc4ccccc4)c3)c2=O)cc1/N=C(\O)Oc1ccccc1
InChIInChI=1S/C45H36N6O9/c1-28-19-22-31(25-37(28)46-40(52)58-34-13-7-4-8-14-34)49-43(55)50(32-23-20-29(2)38(26-32)47-41(53)59-35-15-9-5-10-16-35)45(57)51(44(49)56)33-24-21-30(3)39(27-33)48-42(54)60-36-17-11-6-12-18-36/h4-27H,1-3H3,(H,46,52)(H,47,53)(H,48,54)
InChIKeyHIVSYBQYXIMMGH-UHFFFAOYSA-N
MW804.82 g/mol
LogP7.94
Rot. Bonds9

About N-[5-[3,5-bis[3-[[hydroxy(phenoxy)methylidene]amino]-4-methylphenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]-1-phenoxymethanimidic acid

N-[5-[3,5-bis[3-[[hydroxy(phenoxy)methylidene]amino]-4-methylphenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]-1-phenoxymethanimidic acid (PubChem CID 136918647) has the molecular formula C45H36N6O9 and a molecular weight of 804.82 g/mol. Its IUPAC name is N-[5-[3,5-bis[3-[[hydroxy(phenoxy)methylidene]amino]-4-methylphenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]-1-phenoxymethanimidic acid.

Molecular Properties

Compound NameN-[5-[3,5-bis[3-[[hydroxy(phenoxy)methylidene]amino]-4-methylphenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]-1-phenoxymethanimidic acid
PubChem CID136918647
Molecular FormulaC45H36N6O9
Molecular Weight804.82 g/mol
Exact Mass804.25
IUPAC NameN-[5-[3,5-bis[3-[[hydroxy(phenoxy)methylidene]amino]-4-methylphenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]-1-phenoxymethanimidic acid
SMILESCc1ccc(-n2c(=O)n(-c3ccc(C)c(/N=C(\O)Oc4ccccc4)c3)c(=O)n(-c3ccc(C)c(/N=C(\O)Oc4ccccc4)c3)c2=O)cc1/N=C(\O)Oc1ccccc1
InChIInChI=1S/C45H36N6O9/c1-28-19-22-31(25-37(28)46-40(52)58-34-13-7-4-8-14-34)49-43(55)50(32-23-20-29(2)38(26-32)47-41(53)59-35-15-9-5-10-16-35)45(57)51(44(49)56)33-24-21-30(3)39(27-33)48-42(54)60-36-17-11-6-12-18-36/h4-27H,1-3H3,(H,46,52)(H,47,53)(H,48,54)
InChIKeyHIVSYBQYXIMMGH-UHFFFAOYSA-N
XLogP7.94
TPSA191.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.82
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[5-[3,5-bis[3-[[hydroxy(phenoxy)methylidene]amino]-4-methylphenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]-1-phenoxymethanimidic acid with MolForge

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Related Compounds

phenyl N'-(2-methylphenyl)carbamimidate
CID 142151989
1-[3-[3,5-bis(3-isocyanato-4-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-4-methylphenyl]-3,5-bis(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione
CID 23555825
1,3,5-tris(4-isocyanato-3-methylphenyl)-1,3,5-triazinane-2,4,6-trione
CID 176796513
phenyl 5-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonate
CID 168518780
1-(3-methoxyphenyl)-3-(3-methyl-4-phenoxyphenyl)-1,3,5-triazinane-2,4,6-trione
CID 139434096
phenyl (2R)-2-(3,4-dimethylphenyl)propanoate
CID 141470934
phenyl N-(2,6-difluoro-3-methylphenyl)carbamate
CID 82820468
1,3,5-tris(4-methylphenyl)-1,3,5-triazinane-2,4,6-trione
CID 584033
3-(3,4-dimethylphenyl)-4-hydroxy-1-(4-phenoxyphenyl)pyrrole-2,5-dione
CID 110584401
[4-methyl-3-[[2-methyl-1-(3-phenoxyphenyl)butylidene]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 143663307
diphenyl oxalate;ethane
CID 162013592
phenyl propanoate
CID 161258381

Frequently Asked Questions

What is the IUPAC name of N-[5-[3,5-bis[3-[[hydroxy(phenoxy)methylidene]amino]-4-methylphenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]-1-phenoxymethanimidic acid?
The IUPAC name of N-[5-[3,5-bis[3-[[hydroxy(phenoxy)methylidene]amino]-4-methylphenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]-1-phenoxymethanimidic acid (CID 136918647) is N-[5-[3,5-bis[3-[[hydroxy(phenoxy)methylidene]amino]-4-methylphenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]-1-phenoxymethanimidic acid.
What is the SMILES notation for N-[5-[3,5-bis[3-[[hydroxy(phenoxy)methylidene]amino]-4-methylphenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]-1-phenoxymethanimidic acid?
The canonical SMILES for N-[5-[3,5-bis[3-[[hydroxy(phenoxy)methylidene]amino]-4-methylphenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]-1-phenoxymethanimidic acid is Cc1ccc(-n2c(=O)n(-c3ccc(C)c(/N=C(\O)Oc4ccccc4)c3)c(=O)n(-c3ccc(C)c(/N=C(\O)Oc4ccccc4)c3)c2=O)cc1/N=C(\O)Oc1ccccc1.
What is the InChIKey of N-[5-[3,5-bis[3-[[hydroxy(phenoxy)methylidene]amino]-4-methylphenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]-1-phenoxymethanimidic acid?
The InChIKey is HIVSYBQYXIMMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N6O9/c1-28-19-22-31(25-37(28)46-40(52)58-34-13-7-4-8-14-34)49-43(55)50(32-23-20-29(2)38(26-32)47-41(53)59-35-15-9-5-10-16-35)45(57)51(44(49)56)33-24-21-30(3)39(27-33)48-42(54)60-36-17-11-6-12-18-36/h4-27H,1-3H3,(H,46,52)(H,47,53)(H,48,54).
What are the key properties of N-[5-[3,5-bis[3-[[hydroxy(phenoxy)methylidene]amino]-4-methylphenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]-1-phenoxymethanimidic acid?
N-[5-[3,5-bis[3-[[hydroxy(phenoxy)methylidene]amino]-4-methylphenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]-1-phenoxymethanimidic acid has a molecular weight of 804.82 g/mol, XLogP of 7.94, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3,5-bis[3-[[hydroxy(phenoxy)methylidene]amino]-4-methylphenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl]-1-phenoxymethanimidic acid is sourced from PubChem (CID 136918647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).