2-[5-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid

C21H23BrN2O7 — CID 3371028

IUPAC2-[5-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)c(Br)cc1OCC(=O)O
InChIInChI=1S/C21H23BrN2O7/c1-2-30-16-9-12(15(22)10-17(16)31-11-18(25)26)8-14-19(27)23-21(29)24(20(14)28)13-6-4-3-5-7-13/h8-10,13H,2-7,11H2,1H3,(H,25,26)(H,23,27,29)
InChIKeyLARYVFSIUVIULU-UHFFFAOYSA-N
MW495.33 g/mol
LogP3.11
Rot. Bonds7

About 2-[5-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid

2-[5-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 3371028) has the molecular formula C21H23BrN2O7 and a molecular weight of 495.33 g/mol. Its IUPAC name is 2-[5-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
PubChem CID3371028
Molecular FormulaC21H23BrN2O7
Molecular Weight495.33 g/mol
Exact Mass494.07
IUPAC Name2-[5-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)c(Br)cc1OCC(=O)O
InChIInChI=1S/C21H23BrN2O7/c1-2-30-16-9-12(15(22)10-17(16)31-11-18(25)26)8-14-19(27)23-21(29)24(20(14)28)13-6-4-3-5-7-13/h8-10,13H,2-7,11H2,1H3,(H,25,26)(H,23,27,29)
InChIKeyLARYVFSIUVIULU-UHFFFAOYSA-N
XLogP3.11
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.33
LogP ≤ 53.11
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'}

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Related Compounds

5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 5217941
2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide
CID 3957591
1-cyclopentyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 78415939
2-[5-bromo-4-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1325025
(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 6528816
1-cyclohexyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6849225
methyl 2-[4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-iodophenoxy]acetate
CID 4045918
1-cyclohexyl-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3381297
5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3707640
3-[[2-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3544077
2-[4-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-5-bromo-2-ethoxyphenoxy]-N-phenylacetamide
CID 124532059
(5E)-5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126358075

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[5-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid (CID 3371028) is 2-[5-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[5-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)c(Br)cc1OCC(=O)O.
What is the InChIKey of 2-[5-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid?
The InChIKey is LARYVFSIUVIULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O7/c1-2-30-16-9-12(15(22)10-17(16)31-11-18(25)26)8-14-19(27)23-21(29)24(20(14)28)13-6-4-3-5-7-13/h8-10,13H,2-7,11H2,1H3,(H,25,26)(H,23,27,29).
What are the key properties of 2-[5-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid?
2-[5-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 495.33 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 3371028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).