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

C18H14N2O7 — CID 6045118

IUPAC2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O
InChIInChI=1S/C18H14N2O7/c21-15(22)10-27-14-6-2-1-4-11(14)8-13-16(23)19-18(25)20(17(13)24)9-12-5-3-7-26-12/h1-8H,9-10H2,(H,21,22)(H,19,23,25)/b13-8+
InChIKeyUPTWSJSZOKHCLM-MDWZMJQESA-N
MW370.32 g/mol
LogP1.40
Rot. Bonds6

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

2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 6045118) has the molecular formula C18H14N2O7 and a molecular weight of 370.32 g/mol. Its IUPAC name is 2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID6045118
Molecular FormulaC18H14N2O7
Molecular Weight370.32 g/mol
Exact Mass370.08
IUPAC Name2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O
InChIInChI=1S/C18H14N2O7/c21-15(22)10-27-14-6-2-1-4-11(14)8-13-16(23)19-18(25)20(17(13)24)9-12-5-3-7-26-12/h1-8H,9-10H2,(H,21,22)(H,19,23,25)/b13-8+
InChIKeyUPTWSJSZOKHCLM-MDWZMJQESA-N
XLogP1.40
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 51.40
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'}

Analyze 2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 6996879
2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
CID 6050647
(5Z)-1-(furan-2-ylmethyl)-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1335079
4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid
CID 126375599
2-[4-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2277435
5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 2893043
1-(furan-2-ylmethyl)-5-[(2-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4304218
(5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6044099
5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3329005
2-[3-[[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 2894766
2-[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 954211
(5E)-1-(furan-2-ylmethyl)-5-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6064855

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (CID 6045118) is 2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O.
What is the InChIKey of 2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is UPTWSJSZOKHCLM-MDWZMJQESA-N. The full InChI is InChI=1S/C18H14N2O7/c21-15(22)10-27-14-6-2-1-4-11(14)8-13-16(23)19-18(25)20(17(13)24)9-12-5-3-7-26-12/h1-8H,9-10H2,(H,21,22)(H,19,23,25)/b13-8+.
What are the key properties of 2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 370.32 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6045118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).