ethyl 4-benzyl-2,6,10,22-tetraoxo-1-oxa-5,9-diazacyclotetracosane-21-carboxylate

C31H46N2O7 — CID 154709014

IUPACethyl 4-benzyl-2,6,10,22-tetraoxo-1-oxa-5,9-diazacyclotetracosane-21-carboxylate
SMILESCCOC(=O)C1CCCCCCCCCCC(=O)NCCC(=O)NC(Cc2ccccc2)CC(=O)OCCC1=O
InChIInChI=1S/C31H46N2O7/c1-2-39-31(38)26-16-12-7-5-3-4-6-8-13-17-28(35)32-20-18-29(36)33-25(22-24-14-10-9-11-15-24)23-30(37)40-21-19-27(26)34/h9-11,14-15,25-26H,2-8,12-13,16-23H2,1H3,(H,32,35)(H,33,36)
InChIKeyBKVFOBVMAPVYBO-UHFFFAOYSA-N
MW558.72 g/mol
LogP4.21
Rot. Bonds4

About ethyl 4-benzyl-2,6,10,22-tetraoxo-1-oxa-5,9-diazacyclotetracosane-21-carboxylate

ethyl 4-benzyl-2,6,10,22-tetraoxo-1-oxa-5,9-diazacyclotetracosane-21-carboxylate (PubChem CID 154709014) has the molecular formula C31H46N2O7 and a molecular weight of 558.72 g/mol. Its IUPAC name is ethyl 4-benzyl-2,6,10,22-tetraoxo-1-oxa-5,9-diazacyclotetracosane-21-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-2,6,10,22-tetraoxo-1-oxa-5,9-diazacyclotetracosane-21-carboxylate
PubChem CID154709014
Molecular FormulaC31H46N2O7
Molecular Weight558.72 g/mol
Exact Mass558.33
IUPAC Nameethyl 4-benzyl-2,6,10,22-tetraoxo-1-oxa-5,9-diazacyclotetracosane-21-carboxylate
SMILESCCOC(=O)C1CCCCCCCCCCC(=O)NCCC(=O)NC(Cc2ccccc2)CC(=O)OCCC1=O
InChIInChI=1S/C31H46N2O7/c1-2-39-31(38)26-16-12-7-5-3-4-6-8-13-17-28(35)32-20-18-29(36)33-25(22-24-14-10-9-11-15-24)23-30(37)40-21-19-27(26)34/h9-11,14-15,25-26H,2-8,12-13,16-23H2,1H3,(H,32,35)(H,33,36)
InChIKeyBKVFOBVMAPVYBO-UHFFFAOYSA-N
XLogP4.21
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-benzyl-2,6,10,22-tetraoxo-1-oxa-5,9-diazacyclotetracosane-21-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-2,6,10,22-tetraoxo-1-oxa-5,9-diazacyclotetracosane-21-carboxylate?
The IUPAC name of ethyl 4-benzyl-2,6,10,22-tetraoxo-1-oxa-5,9-diazacyclotetracosane-21-carboxylate (CID 154709014) is ethyl 4-benzyl-2,6,10,22-tetraoxo-1-oxa-5,9-diazacyclotetracosane-21-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-2,6,10,22-tetraoxo-1-oxa-5,9-diazacyclotetracosane-21-carboxylate?
The canonical SMILES for ethyl 4-benzyl-2,6,10,22-tetraoxo-1-oxa-5,9-diazacyclotetracosane-21-carboxylate is CCOC(=O)C1CCCCCCCCCCC(=O)NCCC(=O)NC(Cc2ccccc2)CC(=O)OCCC1=O.
What is the InChIKey of ethyl 4-benzyl-2,6,10,22-tetraoxo-1-oxa-5,9-diazacyclotetracosane-21-carboxylate?
The InChIKey is BKVFOBVMAPVYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O7/c1-2-39-31(38)26-16-12-7-5-3-4-6-8-13-17-28(35)32-20-18-29(36)33-25(22-24-14-10-9-11-15-24)23-30(37)40-21-19-27(26)34/h9-11,14-15,25-26H,2-8,12-13,16-23H2,1H3,(H,32,35)(H,33,36).
What are the key properties of ethyl 4-benzyl-2,6,10,22-tetraoxo-1-oxa-5,9-diazacyclotetracosane-21-carboxylate?
ethyl 4-benzyl-2,6,10,22-tetraoxo-1-oxa-5,9-diazacyclotetracosane-21-carboxylate has a molecular weight of 558.72 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-2,6,10,22-tetraoxo-1-oxa-5,9-diazacyclotetracosane-21-carboxylate is sourced from PubChem (CID 154709014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).