methyl 4-chloro-3-[5-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate

C29H19ClN2O6 — CID 126007986

About methyl 4-chloro-3-[5-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate

methyl 4-chloro-3-[5-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 126007986) has the molecular formula C29H19ClN2O6 and a molecular weight of 526.93 g/mol. Its IUPAC name is methyl 4-chloro-3-[5-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-chloro-3-[5-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
• PubChem CID: 126007986
• Molecular Formula: C29H19ClN2O6
• Molecular Weight: 526.93 g/mol
• Exact Mass: 526.09
• IUPAC Name: methyl 4-chloro-3-[5-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccc(Cl)c(-c2ccc(C=C3C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)o2)c1
• InChI: InChI=1S/C29H19ClN2O6/c1-37-28(35)18-12-14-24(30)22(16-18)25-15-13-21(38-25)17-23-26(33)31(19-8-4-2-5-9-19)29(36)32(27(23)34)20-10-6-3-7-11-20/h2-17H,1H3
• InChIKey: PMXFQQUCKBHHIA-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 97.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.93
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[5-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?

The IUPAC name of methyl 4-chloro-3-[5-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate (CID 126007986) is methyl 4-chloro-3-[5-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 4-chloro-3-[5-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?

The canonical SMILES for methyl 4-chloro-3-[5-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate is COC(=O)c1ccc(Cl)c(-c2ccc(C=C3C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)o2)c1.

What is the InChIKey of methyl 4-chloro-3-[5-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?

The InChIKey is PMXFQQUCKBHHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClN2O6/c1-37-28(35)18-12-14-24(30)22(16-18)25-15-13-21(38-25)17-23-26(33)31(19-8-4-2-5-9-19)29(36)32(27(23)34)20-10-6-3-7-11-20/h2-17H,1H3.

What are the key properties of methyl 4-chloro-3-[5-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate?

methyl 4-chloro-3-[5-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 526.93 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-chloro-3-[5-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126007986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).