methyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate

C21H17FN2O7 — CID 1359908

IUPACmethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC
InChIInChI=1S/C21H17FN2O7/c1-29-17-10-12(3-8-16(17)31-11-18(25)30-2)9-15-19(26)23-21(28)24(20(15)27)14-6-4-13(22)5-7-14/h3-10H,11H2,1-2H3,(H,23,26,28)/b15-9-
InChIKeyPBVOSDQLPIWHGR-DHDCSXOGSA-N
MW428.37 g/mol
LogP2.05
Rot. Bonds6

About methyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate

methyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 1359908) has the molecular formula C21H17FN2O7 and a molecular weight of 428.37 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID1359908
Molecular FormulaC21H17FN2O7
Molecular Weight428.37 g/mol
Exact Mass428.10
IUPAC Namemethyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC
InChIInChI=1S/C21H17FN2O7/c1-29-17-10-12(3-8-16(17)31-11-18(25)30-2)9-15-19(26)23-21(28)24(20(15)27)14-6-4-13(22)5-7-14/h3-10H,11H2,1-2H3,(H,23,26,28)/b15-9-
InChIKeyPBVOSDQLPIWHGR-DHDCSXOGSA-N
XLogP2.05
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 52.05
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-[4-[[1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2879178
methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2266618
methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 2241984
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-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1010661
ethyl 2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate
CID 124532514
methyl 2-[4-[[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 1358016
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1359490
(5E)-1-(4-fluorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1359636
2-[2-methoxy-5-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 2170040
2-[4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126386947
5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2900225

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate (CID 1359908) is methyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate is COC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC.
What is the InChIKey of methyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is PBVOSDQLPIWHGR-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H17FN2O7/c1-29-17-10-12(3-8-16(17)31-11-18(25)30-2)9-15-19(26)23-21(28)24(20(15)27)14-6-4-13(22)5-7-14/h3-10H,11H2,1-2H3,(H,23,26,28)/b15-9-.
What are the key properties of methyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate?
methyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 428.37 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 1359908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).