2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide

C25H26Cl2N2O4 — CID 70680398

IUPAC2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESO=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccc(Cl)cc2)COC1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C25H26Cl2N2O4/c26-20-10-6-17(7-11-20)15-28-24(31)14-19-4-2-1-3-5-23(30)29-22(16-33-25(19)32)18-8-12-21(27)13-9-18/h1-2,6-13,19,22H,3-5,14-16H2,(H,28,31)(H,29,30)/b2-1+/t19-,22-/m0/s1
InChIKeyQTLBMNJSLGONIJ-ZMMOYELXSA-N
MW489.40 g/mol
LogP4.76
Rot. Bonds5

About 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide

2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 70680398) has the molecular formula C25H26Cl2N2O4 and a molecular weight of 489.40 g/mol. Its IUPAC name is 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide
PubChem CID70680398
Molecular FormulaC25H26Cl2N2O4
Molecular Weight489.40 g/mol
Exact Mass488.13
IUPAC Name2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESO=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccc(Cl)cc2)COC1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C25H26Cl2N2O4/c26-20-10-6-17(7-11-20)15-28-24(31)14-19-4-2-1-3-5-23(30)29-22(16-33-25(19)32)18-8-12-21(27)13-9-18/h1-2,6-13,19,22H,3-5,14-16H2,(H,28,31)(H,29,30)/b2-1+/t19-,22-/m0/s1
InChIKeyQTLBMNJSLGONIJ-ZMMOYELXSA-N
XLogP4.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide (CID 70680398) is 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide is O=C(C[C@@H]1C/C=C/CCC(=O)N[C@H](c2ccc(Cl)cc2)COC1=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide?
The InChIKey is QTLBMNJSLGONIJ-ZMMOYELXSA-N. The full InChI is InChI=1S/C25H26Cl2N2O4/c26-20-10-6-17(7-11-20)15-28-24(31)14-19-4-2-1-3-5-23(30)29-22(16-33-25(19)32)18-8-12-21(27)13-9-18/h1-2,6-13,19,22H,3-5,14-16H2,(H,28,31)(H,29,30)/b2-1+/t19-,22-/m0/s1.
What are the key properties of 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide?
2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 489.40 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,8E,11S)-3-(4-chlorophenyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 70680398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).