2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid

C20H14ClIN2O7 — CID 2883879

IUPAC2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)O
InChIInChI=1S/C20H14ClIN2O7/c1-30-15-8-10(7-14(22)17(15)31-9-16(25)26)6-13-18(27)23-20(29)24(19(13)28)12-4-2-11(21)3-5-12/h2-8H,9H2,1H3,(H,25,26)(H,23,27,29)
InChIKeyKQQKEWODUBMJRU-UHFFFAOYSA-N
MW556.70 g/mol
LogP3.08
Rot. Bonds6

About 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid

2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 2883879) has the molecular formula C20H14ClIN2O7 and a molecular weight of 556.70 g/mol. Its IUPAC name is 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
PubChem CID2883879
Molecular FormulaC20H14ClIN2O7
Molecular Weight556.70 g/mol
Exact Mass555.95
IUPAC Name2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)O
InChIInChI=1S/C20H14ClIN2O7/c1-30-15-8-10(7-14(22)17(15)31-9-16(25)26)6-13-18(27)23-20(29)24(19(13)28)12-4-2-11(21)3-5-12/h2-8H,9H2,1H3,(H,25,26)(H,23,27,29)
InChIKeyKQQKEWODUBMJRU-UHFFFAOYSA-N
XLogP3.08
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 53.08
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': 'iodine', '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-[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 2266430
2-[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126049891
2-[2-iodo-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126055035
2-[2-iodo-6-methoxy-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126225902
N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126231018
5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2878837
2-[4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126247576
2-[2-bromo-6-methoxy-4-[[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 3843870
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362084
1-(4-chlorophenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6737882
4-[[4-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126076960
2-[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1010661

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid (CID 2883879) is 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid is COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)O.
What is the InChIKey of 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The InChIKey is KQQKEWODUBMJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClIN2O7/c1-30-15-8-10(7-14(22)17(15)31-9-16(25)26)6-13-18(27)23-20(29)24(19(13)28)12-4-2-11(21)3-5-12/h2-8H,9H2,1H3,(H,25,26)(H,23,27,29).
What are the key properties of 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?
2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 556.70 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 2883879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).