2-[(2R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]acetamide

C25H27N3O6 — CID 143884042

IUPAC2-[(2R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]acetamide
SMILESO=C(CC1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H27N3O6/c29-23(26-16-18-11-13-21(14-12-18)28(32)33)15-20-9-5-2-6-10-24(30)34-22(17-27-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,26,29)(H,27,31)/b5-2+/t20?,22-/m0/s1
InChIKeyWVXJBWUKNZHNEZ-OKUIDRGJSA-N
MW465.51 g/mol
LogP3.36
Rot. Bonds6

About 2-[(2R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]acetamide

2-[(2R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]acetamide (PubChem CID 143884042) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-[(2R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]acetamide
PubChem CID143884042
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name2-[(2R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]acetamide
SMILESO=C(CC1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H27N3O6/c29-23(26-16-18-11-13-21(14-12-18)28(32)33)15-20-9-5-2-6-10-24(30)34-22(17-27-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,26,29)(H,27,31)/b5-2+/t20?,22-/m0/s1
InChIKeyWVXJBWUKNZHNEZ-OKUIDRGJSA-N
XLogP3.36
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]acetamide?
The IUPAC name of 2-[(2R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]acetamide (CID 143884042) is 2-[(2R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]acetamide?
The canonical SMILES for 2-[(2R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]acetamide is O=C(CC1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(2R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]acetamide?
The InChIKey is WVXJBWUKNZHNEZ-OKUIDRGJSA-N. The full InChI is InChI=1S/C25H27N3O6/c29-23(26-16-18-11-13-21(14-12-18)28(32)33)15-20-9-5-2-6-10-24(30)34-22(17-27-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,26,29)(H,27,31)/b5-2+/t20?,22-/m0/s1.
What are the key properties of 2-[(2R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]acetamide?
2-[(2R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]acetamide has a molecular weight of 465.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 143884042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).