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

C27H24N2O7 — CID 126015890

IUPACethyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)N(CCOC)C(=O)N(c4ccccc4)C3=O)o2)cc1
InChIInChI=1S/C27H24N2O7/c1-3-35-26(32)19-11-9-18(10-12-19)23-14-13-21(36-23)17-22-24(30)28(15-16-34-2)27(33)29(25(22)31)20-7-5-4-6-8-20/h4-14,17H,3,15-16H2,1-2H3/b22-17-
InChIKeyCYPFHNXEPIKFAU-XLNRJJMWSA-N
MW488.50 g/mol
LogP4.15
Rot. Bonds8

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

ethyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 126015890) has the molecular formula C27H24N2O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is ethyl 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 Nameethyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
PubChem CID126015890
Molecular FormulaC27H24N2O7
Molecular Weight488.50 g/mol
Exact Mass488.16
IUPAC Nameethyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)N(CCOC)C(=O)N(c4ccccc4)C3=O)o2)cc1
InChIInChI=1S/C27H24N2O7/c1-3-35-26(32)19-11-9-18(10-12-19)23-14-13-21(36-23)17-22-24(30)28(15-16-34-2)27(33)29(25(22)31)20-7-5-4-6-8-20/h4-14,17H,3,15-16H2,1-2H3/b22-17-
InChIKeyCYPFHNXEPIKFAU-XLNRJJMWSA-N
XLogP4.15
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.15
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

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
ethyl 4-[5-[(E)-[5-cyano-1-(2-methoxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
CID 19110875
ethyl 4-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 1016221
ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1344390
4-[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126196806
ethyl 4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3121498
3-[5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3642662
ethyl 4-[5-[[2-oxo-5-phenyl-1-(4-phenylphenyl)pyrrol-3-ylidene]methyl]furan-2-yl]benzoate
CID 3115734
ethyl 4-[5-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 50872794
methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 96885762
ethyl 4-[5-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3771907
(5Z)-5-(furan-2-ylmethylidene)-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126021521

Frequently Asked Questions

What is the IUPAC name of ethyl 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 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) is ethyl 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 ethyl 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 ethyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)N(CCOC)C(=O)N(c4ccccc4)C3=O)o2)cc1.
What is the InChIKey of ethyl 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 CYPFHNXEPIKFAU-XLNRJJMWSA-N. The full InChI is InChI=1S/C27H24N2O7/c1-3-35-26(32)19-11-9-18(10-12-19)23-14-13-21(36-23)17-22-24(30)28(15-16-34-2)27(33)29(25(22)31)20-7-5-4-6-8-20/h4-14,17H,3,15-16H2,1-2H3/b22-17-.
What are the key properties of ethyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
ethyl 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 488.50 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 126015890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).