3-[5-[(E)-[(2E)-1-benzyl-2-ethylidene-4,6-dioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid

C25H20N2O5 — CID 143088637

IUPAC3-[5-[(E)-[(2E)-1-benzyl-2-ethylidene-4,6-dioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESC/C=c1\[nH]c(=O)/c(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C25H20N2O5/c1-2-22-26-23(28)20(24(29)27(22)15-16-7-4-3-5-8-16)14-19-11-12-21(32-19)17-9-6-10-18(13-17)25(30)31/h2-14H,15H2,1H3,(H,26,28)(H,30,31)/b20-14+,22-2+
InChIKeyXTOWXRRCPAAZBV-NFVPMPRWSA-N
MW428.44 g/mol
LogP2.17
Rot. Bonds5

About 3-[5-[(E)-[(2E)-1-benzyl-2-ethylidene-4,6-dioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid

3-[5-[(E)-[(2E)-1-benzyl-2-ethylidene-4,6-dioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 143088637) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is 3-[5-[(E)-[(2E)-1-benzyl-2-ethylidene-4,6-dioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-[(2E)-1-benzyl-2-ethylidene-4,6-dioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID143088637
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name3-[5-[(E)-[(2E)-1-benzyl-2-ethylidene-4,6-dioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESC/C=c1\[nH]c(=O)/c(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C25H20N2O5/c1-2-22-26-23(28)20(24(29)27(22)15-16-7-4-3-5-8-16)14-19-11-12-21(32-19)17-9-6-10-18(13-17)25(30)31/h2-14H,15H2,1H3,(H,26,28)(H,30,31)/b20-14+,22-2+
InChIKeyXTOWXRRCPAAZBV-NFVPMPRWSA-N
XLogP2.17
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[5-[(E)-[(2E)-1-benzyl-2-ethylidene-4,6-dioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[(2E)-1-benzyl-2-ethylidene-4,6-dioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-[(2E)-1-benzyl-2-ethylidene-4,6-dioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 143088637) is 3-[5-[(E)-[(2E)-1-benzyl-2-ethylidene-4,6-dioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-[(2E)-1-benzyl-2-ethylidene-4,6-dioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-[(2E)-1-benzyl-2-ethylidene-4,6-dioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid is C/C=c1\[nH]c(=O)/c(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-[5-[(E)-[(2E)-1-benzyl-2-ethylidene-4,6-dioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is XTOWXRRCPAAZBV-NFVPMPRWSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-2-22-26-23(28)20(24(29)27(22)15-16-7-4-3-5-8-16)14-19-11-12-21(32-19)17-9-6-10-18(13-17)25(30)31/h2-14H,15H2,1H3,(H,26,28)(H,30,31)/b20-14+,22-2+.
What are the key properties of 3-[5-[(E)-[(2E)-1-benzyl-2-ethylidene-4,6-dioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid?
3-[5-[(E)-[(2E)-1-benzyl-2-ethylidene-4,6-dioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 428.44 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-[(2E)-1-benzyl-2-ethylidene-4,6-dioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 143088637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).