[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] furan-2-carboxylate

C18H13IN2O7 — CID 1295957

IUPAC[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] furan-2-carboxylate
SMILESCCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OC(=O)c1ccco1
InChIInChI=1S/C18H13IN2O7/c1-2-26-13-8-9(6-10-15(22)20-18(25)21-16(10)23)7-11(19)14(13)28-17(24)12-4-3-5-27-12/h3-8H,2H2,1H3,(H2,20,21,22,23,25)
InChIKeyFDGZBRULGVFFMH-UHFFFAOYSA-N
MW496.21 g/mol
LogP2.25
Rot. Bonds5

About [2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] furan-2-carboxylate

[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] furan-2-carboxylate (PubChem CID 1295957) has the molecular formula C18H13IN2O7 and a molecular weight of 496.21 g/mol. Its IUPAC name is [2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] furan-2-carboxylate
PubChem CID1295957
Molecular FormulaC18H13IN2O7
Molecular Weight496.21 g/mol
Exact Mass495.98
IUPAC Name[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] furan-2-carboxylate
SMILESCCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OC(=O)c1ccco1
InChIInChI=1S/C18H13IN2O7/c1-2-26-13-8-9(6-10-15(22)20-18(25)21-16(10)23)7-11(19)14(13)28-17(24)12-4-3-5-27-12/h3-8H,2H2,1H3,(H2,20,21,22,23,25)
InChIKeyFDGZBRULGVFFMH-UHFFFAOYSA-N
XLogP2.25
TPSA123.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.21
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxy-6-iodophenyl] benzoate
CID 168599357
2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 1292033
N-(2,3-dimethylphenyl)-2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126266811
5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3939140
5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126073284
[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 1356983
5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599884
(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126379106
(3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 126118994
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126379137
(2-ethoxy-4-formylphenyl) furan-2-carboxylate
CID 672303
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenyl] acetate
CID 124550138

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] furan-2-carboxylate (CID 1295957) is [2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] furan-2-carboxylate is CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OC(=O)c1ccco1.
What is the InChIKey of [2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] furan-2-carboxylate?
The InChIKey is FDGZBRULGVFFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13IN2O7/c1-2-26-13-8-9(6-10-15(22)20-18(25)21-16(10)23)7-11(19)14(13)28-17(24)12-4-3-5-27-12/h3-8H,2H2,1H3,(H2,20,21,22,23,25).
What are the key properties of [2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] furan-2-carboxylate?
[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] furan-2-carboxylate has a molecular weight of 496.21 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 1295957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).