methyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate

C26H22N2O7 — CID 126023993

IUPACmethyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCOCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3)o2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C26H22N2O7/c1-33-15-14-27-23(29)21(24(30)28(26(27)32)19-6-4-3-5-7-19)16-20-12-13-22(35-20)17-8-10-18(11-9-17)25(31)34-2/h3-13,16H,14-15H2,1-2H3/b21-16-
InChIKeyZHHLUCZTWKAKAX-PGMHBOJBSA-N
MW474.47 g/mol
LogP3.76
Rot. Bonds7

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

methyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 126023993) has the molecular formula C26H22N2O7 and a molecular weight of 474.47 g/mol. Its IUPAC name is methyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
PubChem CID126023993
Molecular FormulaC26H22N2O7
Molecular Weight474.47 g/mol
Exact Mass474.14
IUPAC Namemethyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCOCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3)o2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C26H22N2O7/c1-33-15-14-27-23(29)21(24(30)28(26(27)32)19-6-4-3-5-7-19)16-20-12-13-22(35-20)17-8-10-18(11-9-17)25(31)34-2/h3-13,16H,14-15H2,1-2H3/b21-16-
InChIKeyZHHLUCZTWKAKAX-PGMHBOJBSA-N
XLogP3.76
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 126015890
methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 96885762
methyl 4-chloro-3-[5-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 126007986
methyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1209303
(5Z)-5-(furan-2-ylmethylidene)-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126021521
ethyl 4-[5-[(E)-[5-cyano-1-(2-methoxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
CID 19110875
methyl 4-[5-[(E)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126206987
methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 6532942
methyl 4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 4963846
ethyl 4-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 1016221
4-[5-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126130704
ethyl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1007557

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate (CID 126023993) is methyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate is COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3)o2)C(=O)N(c2ccccc2)C1=O.
What is the InChIKey of methyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is ZHHLUCZTWKAKAX-PGMHBOJBSA-N. The full InChI is InChI=1S/C26H22N2O7/c1-33-15-14-27-23(29)21(24(30)28(26(27)32)19-6-4-3-5-7-19)16-20-12-13-22(35-20)17-8-10-18(11-9-17)25(31)34-2/h3-13,16H,14-15H2,1-2H3/b21-16-.
What are the key properties of methyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
methyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 474.47 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126023993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).