ethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate

C29H23N3O5 — CID 16632852

IUPACethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)N/C(=C\c3c4ccccc4cc4ccccc34)C2=O)cc1
InChIInChI=1S/C29H23N3O5/c1-2-37-28(35)18-11-13-21(14-12-18)30-26(33)17-32-27(34)25(31-29(32)36)16-24-22-9-5-3-7-19(22)15-20-8-4-6-10-23(20)24/h3-16H,2,17H2,1H3,(H,30,33)(H,31,36)/b25-16-
InChIKeyFHFULHDUVRKFDI-XYGWBWBKSA-N
MW493.52 g/mol
LogP4.70
Rot. Bonds6

About ethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate (PubChem CID 16632852) has the molecular formula C29H23N3O5 and a molecular weight of 493.52 g/mol. Its IUPAC name is ethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
PubChem CID16632852
Molecular FormulaC29H23N3O5
Molecular Weight493.52 g/mol
Exact Mass493.16
IUPAC Nameethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)N/C(=C\c3c4ccccc4cc4ccccc34)C2=O)cc1
InChIInChI=1S/C29H23N3O5/c1-2-37-28(35)18-11-13-21(14-12-18)30-26(33)17-32-27(34)25(31-29(32)36)16-24-22-9-5-3-7-19(22)15-20-8-4-6-10-23(20)24/h3-16H,2,17H2,1H3,(H,30,33)(H,31,36)/b25-16-
InChIKeyFHFULHDUVRKFDI-XYGWBWBKSA-N
XLogP4.70
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-[(4Z)-4-benzylidene-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632824
ethyl 4-[[2-[(4Z)-4-[(3-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632850
ethyl 4-[[2-[(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632836
ethyl 4-[[2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate
CID 16632842
ethyl 4-[[2-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 16632826
2-[(4E)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126258315
2-[(4E)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126223490
2-[(4E)-2,5-dioxo-4-[(2-prop-2-ynoxynaphthalen-1-yl)methylidene]imidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126023012
2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16632879
N-(4-methylphenyl)-2-[(4Z)-4-[(2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 19256101
ethyl 4-[[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]benzoate
CID 1083001
2-[(4E)-4-[[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126110857

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate (CID 16632852) is ethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)N/C(=C\c3c4ccccc4cc4ccccc34)C2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The InChIKey is FHFULHDUVRKFDI-XYGWBWBKSA-N. The full InChI is InChI=1S/C29H23N3O5/c1-2-37-28(35)18-11-13-21(14-12-18)30-26(33)17-32-27(34)25(31-29(32)36)16-24-22-9-5-3-7-19(22)15-20-8-4-6-10-23(20)24/h3-16H,2,17H2,1H3,(H,30,33)(H,31,36)/b25-16-.
What are the key properties of ethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate has a molecular weight of 493.52 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4Z)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16632852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).