4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid

C17H12N2O6 — CID 126375599

IUPAC4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid
SMILESO=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H12N2O6/c20-14-13(8-10-3-5-11(6-4-10)16(22)23)15(21)19(17(24)18-14)9-12-2-1-7-25-12/h1-8H,9H2,(H,22,23)(H,18,20,24)/b13-8+
InChIKeyAQHDQRMLKLNOAZ-MDWZMJQESA-N
MW340.29 g/mol
LogP1.64
Rot. Bonds4

About 4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid

4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid (PubChem CID 126375599) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is 4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid
PubChem CID126375599
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid
SMILESO=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H12N2O6/c20-14-13(8-10-3-5-11(6-4-10)16(22)23)15(21)19(17(24)18-14)9-12-2-1-7-25-12/h1-8H,9H2,(H,22,23)(H,18,20,24)/b13-8+
InChIKeyAQHDQRMLKLNOAZ-MDWZMJQESA-N
XLogP1.64
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6044099
4-[[4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126378087
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1135453
2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 6045118
5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 4621235
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 6150824
1-(furan-2-ylmethyl)-5-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 3918951
2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2277435
2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
CID 6050647
(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126376306
1-(furan-2-ylmethyl)-5-[(2-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4304218
1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3837637

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid (CID 126375599) is 4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid is O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid?
The InChIKey is AQHDQRMLKLNOAZ-MDWZMJQESA-N. The full InChI is InChI=1S/C17H12N2O6/c20-14-13(8-10-3-5-11(6-4-10)16(22)23)15(21)19(17(24)18-14)9-12-2-1-7-25-12/h1-8H,9H2,(H,22,23)(H,18,20,24)/b13-8+.
What are the key properties of 4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid?
4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid has a molecular weight of 340.29 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 126375599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).