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

C30H27BrClN3O6 — CID 126265485

IUPAC2-[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
SMILESCCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(Br)c1OCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C30H27BrClN3O6/c1-5-40-25-14-19(13-21(31)27(25)41-15-26(36)33-23-10-6-8-16(2)17(23)3)12-20-28(37)34-30(39)35(29(20)38)24-11-7-9-22(32)18(24)4/h6-14H,5,15H2,1-4H3,(H,33,36)(H,34,37,39)/b20-12-
InChIKeyYHJSMIJWFDDFMN-NDENLUEZSA-N
MW640.92 g/mol
LogP6.11
Rot. Bonds8

About 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

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 (PubChem CID 126265485) has the molecular formula C30H27BrClN3O6 and a molecular weight of 640.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID126265485
Molecular FormulaC30H27BrClN3O6
Molecular Weight640.92 g/mol
Exact Mass639.08
IUPAC Name2-[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
SMILESCCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(Br)c1OCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C30H27BrClN3O6/c1-5-40-25-14-19(13-21(31)27(25)41-15-26(36)33-23-10-6-8-16(2)17(23)3)12-20-28(37)34-30(39)35(29(20)38)24-11-7-9-22(32)18(24)4/h6-14H,5,15H2,1-4H3,(H,33,36)(H,34,37,39)/b20-12-
InChIKeyYHJSMIJWFDDFMN-NDENLUEZSA-N
XLogP6.11
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.92
LogP ≤ 56.11
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'}

Analyze 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 with MolForge

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Related Compounds

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
2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126254786
2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2-chlorophenyl)acetamide
CID 126267701
2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126274326
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
2-[2-chloro-6-ethoxy-4-[(Z)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126274487
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
2-[2-bromo-6-ethoxy-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126264278
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-bromo-4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 126254863
2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126056600
2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126233146

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(Br)c1OCC(=O)Nc1cccc(C)c1C.
What is the InChIKey of 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?
The InChIKey is YHJSMIJWFDDFMN-NDENLUEZSA-N. The full InChI is InChI=1S/C30H27BrClN3O6/c1-5-40-25-14-19(13-21(31)27(25)41-15-26(36)33-23-10-6-8-16(2)17(23)3)12-20-28(37)34-30(39)35(29(20)38)24-11-7-9-22(32)18(24)4/h6-14H,5,15H2,1-4H3,(H,33,36)(H,34,37,39)/b20-12-.
What are the key properties of 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?
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 has a molecular weight of 640.92 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126265485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).