2-[2-chloro-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate

C22H18ClN2O7- — CID 2583535

IUPAC2-[2-chloro-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCCc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(OC)c3)C2=O)cc1
InChIInChI=1S/C22H19ClN2O7/c1-3-12-4-6-14(7-5-12)25-21(29)15(20(28)24-22(25)30)8-13-9-16(23)19(17(10-13)31-2)32-11-18(26)27/h4-10H,3,11H2,1-2H3,(H,26,27)(H,24,28,30)/p-1/b15-8+
InChIKeyBVKMFBLZEPCEHG-OVCLIPMQSA-M
MW457.85 g/mol
LogP1.71
Rot. Bonds7

About 2-[2-chloro-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate

2-[2-chloro-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 2583535) has the molecular formula C22H18ClN2O7- and a molecular weight of 457.85 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Name2-[2-chloro-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate
PubChem CID2583535
Molecular FormulaC22H18ClN2O7-
Molecular Weight457.85 g/mol
Exact Mass457.08
IUPAC Name2-[2-chloro-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCCc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(OC)c3)C2=O)cc1
InChIInChI=1S/C22H19ClN2O7/c1-3-12-4-6-14(7-5-12)25-21(29)15(20(28)24-22(25)30)8-13-9-16(23)19(17(10-13)31-2)32-11-18(26)27/h4-10H,3,11H2,1-2H3,(H,26,27)(H,24,28,30)/p-1/b15-8+
InChIKeyBVKMFBLZEPCEHG-OVCLIPMQSA-M
XLogP1.71
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.85
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 2-[2-chloro-4-[[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 3928970
2-[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 2266430
ethyl 2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 124533408
2-[4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2251625
(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126383275
2-[2-chloro-6-ethoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126233942
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362084
5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4647110
4-[(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 2287225
(5E)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126390407
2-[2-chloro-6-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126225853
2-[2-chloro-4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126051486

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate?
The IUPAC name of 2-[2-chloro-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate (CID 2583535) is 2-[2-chloro-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for 2-[2-chloro-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for 2-[2-chloro-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate is CCc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(OC)c3)C2=O)cc1.
What is the InChIKey of 2-[2-chloro-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate?
The InChIKey is BVKMFBLZEPCEHG-OVCLIPMQSA-M. The full InChI is InChI=1S/C22H19ClN2O7/c1-3-12-4-6-14(7-5-12)25-21(29)15(20(28)24-22(25)30)8-13-9-16(23)19(17(10-13)31-2)32-11-18(26)27/h4-10H,3,11H2,1-2H3,(H,26,27)(H,24,28,30)/p-1/b15-8+.
What are the key properties of 2-[2-chloro-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate?
2-[2-chloro-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 457.85 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 2583535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).