2-[2-chloro-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

C20H16ClN3O6 — CID 4036376

IUPAC2-[2-chloro-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C20H16ClN3O6/c1-29-13-5-3-12(4-6-13)24-19(27)14(18(26)23-20(24)28)8-11-2-7-16(15(21)9-11)30-10-17(22)25/h2-9H,10H2,1H3,(H2,22,25)(H,23,26,28)
InChIKeyIFZLVRVXLFEEAB-UHFFFAOYSA-N
MW429.82 g/mol
LogP1.88
Rot. Bonds6

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

2-[2-chloro-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 4036376) has the molecular formula C20H16ClN3O6 and a molecular weight of 429.82 g/mol. Its IUPAC name is 2-[2-chloro-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
PubChem CID4036376
Molecular FormulaC20H16ClN3O6
Molecular Weight429.82 g/mol
Exact Mass429.07
IUPAC Name2-[2-chloro-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C20H16ClN3O6/c1-29-13-5-3-12(4-6-13)24-19(27)14(18(26)23-20(24)28)8-11-2-7-16(15(21)9-11)30-10-17(22)25/h2-9H,10H2,1H3,(H2,22,25)(H,23,26,28)
InChIKeyIFZLVRVXLFEEAB-UHFFFAOYSA-N
XLogP1.88
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 51.88
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

2-[2-methoxy-5-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 2170040
2-[2-chloro-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126386577
2-[2,6-dibromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126225034
2-[2-chloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126385808
2-[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1010661
ethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 5345689
2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2162027
2-[2-chloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126385449
2-[2-bromo-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126231635
2-[2-bromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126225966
(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1372867
2-[2-bromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-chlorophenyl)acetamide
CID 126273575

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of 2-[2-chloro-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 4036376) is 2-[2-chloro-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-chloro-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-chloro-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)c(Cl)c3)C2=O)cc1.
What is the InChIKey of 2-[2-chloro-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is IFZLVRVXLFEEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O6/c1-29-13-5-3-12(4-6-13)24-19(27)14(18(26)23-20(24)28)8-11-2-7-16(15(21)9-11)30-10-17(22)25/h2-9H,10H2,1H3,(H2,22,25)(H,23,26,28).
What are the key properties of 2-[2-chloro-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
2-[2-chloro-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 429.82 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 4036376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).