N-(2,3-dimethylphenyl)-2-[2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

C27H23N3O6 — CID 126278197

IUPACN-(2,3-dimethylphenyl)-2-[2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
SMILESCc1cccc(NC(=O)COc2ccccc2/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)c1C
InChIInChI=1S/C27H23N3O6/c1-16-6-5-8-22(17(16)2)28-24(32)15-36-23-9-4-3-7-18(23)14-21-25(33)29-27(35)30(26(21)34)19-10-12-20(31)13-11-19/h3-14,31H,15H2,1-2H3,(H,28,32)(H,29,33,35)/b21-14-
InChIKeyXUZFDYJCVUCPGM-STZFKDTASA-N
MW485.50 g/mol
LogP3.69
Rot. Bonds6

About N-(2,3-dimethylphenyl)-2-[2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

N-(2,3-dimethylphenyl)-2-[2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126278197) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
PubChem CID126278197
Molecular FormulaC27H23N3O6
Molecular Weight485.50 g/mol
Exact Mass485.16
IUPAC NameN-(2,3-dimethylphenyl)-2-[2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
SMILESCc1cccc(NC(=O)COc2ccccc2/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)c1C
InChIInChI=1S/C27H23N3O6/c1-16-6-5-8-22(17(16)2)28-24(32)15-36-23-9-4-3-7-18(23)14-21-25(33)29-27(35)30(26(21)34)19-10-12-20(31)13-11-19/h3-14,31H,15H2,1-2H3,(H,28,32)(H,29,33,35)/b21-14-
InChIKeyXUZFDYJCVUCPGM-STZFKDTASA-N
XLogP3.69
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.69
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

2-[4-bromo-2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126273685
2-[2-[[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 3496540
2-[2-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2179558
N-(2-methoxyphenyl)-2-[2-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126381537
N-(3,4-dimethylphenyl)-2-[2-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126264511
N-(2,3-dimethylphenyl)-2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126276537
2-[4-chloro-2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126264918
2-[2,6-dibromo-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126268113
2-[4-bromo-2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126256347
2-[3-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126267998
N-(3-chloro-4-methylphenyl)-2-[2-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126264564
2-[2-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 1312225

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126278197) is N-(2,3-dimethylphenyl)-2-[2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is Cc1cccc(NC(=O)COc2ccccc2/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is XUZFDYJCVUCPGM-STZFKDTASA-N. The full InChI is InChI=1S/C27H23N3O6/c1-16-6-5-8-22(17(16)2)28-24(32)15-36-23-9-4-3-7-18(23)14-21-25(33)29-27(35)30(26(21)34)19-10-12-20(31)13-11-19/h3-14,31H,15H2,1-2H3,(H,28,32)(H,29,33,35)/b21-14-.
What are the key properties of N-(2,3-dimethylphenyl)-2-[2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
N-(2,3-dimethylphenyl)-2-[2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 485.50 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[2-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126278197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).