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

C27H19Br2Cl2N3O5 — CID 126275357

IUPACN-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
SMILESCc1ccc(NC(=O)COc2c(Br)cc(/C=C3/C(=O)NC(=O)N(c4cccc(Cl)c4C)C3=O)cc2Br)cc1Cl
InChIInChI=1S/C27H19Br2Cl2N3O5/c1-13-6-7-16(11-21(13)31)32-23(35)12-39-24-18(28)9-15(10-19(24)29)8-17-25(36)33-27(38)34(26(17)37)22-5-3-4-20(30)14(22)2/h3-11H,12H2,1-2H3,(H,32,35)(H,33,36,38)/b17-8-
InChIKeyGUAAGUZHTRZMJJ-IUXPMGMMSA-N
MW696.18 g/mol
LogP6.82
Rot. Bonds6

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

N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126275357) has the molecular formula C27H19Br2Cl2N3O5 and a molecular weight of 696.18 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
PubChem CID126275357
Molecular FormulaC27H19Br2Cl2N3O5
Molecular Weight696.18 g/mol
Exact Mass692.91
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
SMILESCc1ccc(NC(=O)COc2c(Br)cc(/C=C3/C(=O)NC(=O)N(c4cccc(Cl)c4C)C3=O)cc2Br)cc1Cl
InChIInChI=1S/C27H19Br2Cl2N3O5/c1-13-6-7-16(11-21(13)31)32-23(35)12-39-24-18(28)9-15(10-19(24)29)8-17-25(36)33-27(38)34(26(17)37)22-5-3-4-20(30)14(22)2/h3-11H,12H2,1-2H3,(H,32,35)(H,33,36,38)/b17-8-
InChIKeyGUAAGUZHTRZMJJ-IUXPMGMMSA-N
XLogP6.82
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.18
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-chloro-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126269923
2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126275364
N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126257619
2-[2-bromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126265485
2-[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126276032
2-[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126266018
2-[2-bromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126385717
N-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126274400
2-[4-chloro-2-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126279163
N-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126268545
2-[4-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126229880
2-[2,6-dibromo-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126273512

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126275357) is N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is Cc1ccc(NC(=O)COc2c(Br)cc(/C=C3/C(=O)NC(=O)N(c4cccc(Cl)c4C)C3=O)cc2Br)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is GUAAGUZHTRZMJJ-IUXPMGMMSA-N. The full InChI is InChI=1S/C27H19Br2Cl2N3O5/c1-13-6-7-16(11-21(13)31)32-23(35)12-39-24-18(28)9-15(10-19(24)29)8-17-25(36)33-27(38)34(26(17)37)22-5-3-4-20(30)14(22)2/h3-11H,12H2,1-2H3,(H,32,35)(H,33,36,38)/b17-8-.
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 696.18 g/mol, XLogP of 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126275357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).