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

C23H31ClN2O4 — CID 71456578

IUPAC2-[(3R,8E,11S)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESCCCC[C@@H]1COC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C/C=C/CCC(=O)N1
InChIInChI=1S/C23H31ClN2O4/c1-2-3-8-20-16-30-23(29)18(7-5-4-6-9-21(27)26-20)14-22(28)25-15-17-10-12-19(24)13-11-17/h4-5,10-13,18,20H,2-3,6-9,14-16H2,1H3,(H,25,28)(H,26,27)/b5-4+/t18-,20+/m0/s1
InChIKeyZJNCEHKQJIBTBX-LJGXYGFNSA-N
MW434.96 g/mol
LogP3.92
Rot. Bonds7

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

2-[(3R,8E,11S)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 71456578) has the molecular formula C23H31ClN2O4 and a molecular weight of 434.96 g/mol. Its IUPAC name is 2-[(3R,8E,11S)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3R,8E,11S)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide
PubChem CID71456578
Molecular FormulaC23H31ClN2O4
Molecular Weight434.96 g/mol
Exact Mass434.20
IUPAC Name2-[(3R,8E,11S)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide
SMILESCCCC[C@@H]1COC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C/C=C/CCC(=O)N1
InChIInChI=1S/C23H31ClN2O4/c1-2-3-8-20-16-30-23(29)18(7-5-4-6-9-21(27)26-20)14-22(28)25-15-17-10-12-19(24)13-11-17/h4-5,10-13,18,20H,2-3,6-9,14-16H2,1H3,(H,25,28)(H,26,27)/b5-4+/t18-,20+/m0/s1
InChIKeyZJNCEHKQJIBTBX-LJGXYGFNSA-N
XLogP3.92
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.96
LogP ≤ 53.92
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-butyl-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-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide (CID 71456578) is 2-[(3R,8E,11S)-3-butyl-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-butyl-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-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide is CCCC[C@@H]1COC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C/C=C/CCC(=O)N1.
What is the InChIKey of 2-[(3R,8E,11S)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide?
The InChIKey is ZJNCEHKQJIBTBX-LJGXYGFNSA-N. The full InChI is InChI=1S/C23H31ClN2O4/c1-2-3-8-20-16-30-23(29)18(7-5-4-6-9-21(27)26-20)14-22(28)25-15-17-10-12-19(24)13-11-17/h4-5,10-13,18,20H,2-3,6-9,14-16H2,1H3,(H,25,28)(H,26,27)/b5-4+/t18-,20+/m0/s1.
What are the key properties of 2-[(3R,8E,11S)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide?
2-[(3R,8E,11S)-3-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 434.96 g/mol, XLogP of 3.92, 7 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-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 71456578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).