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

C19H23ClN2O4 — CID 123481114

IUPACN-[(4-chlorophenyl)methyl]-2-[(6R)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
SMILESO=C(C[C@H]1CC=CCCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN2O4/c20-16-8-6-14(7-9-16)13-22-17(23)12-15-4-2-1-3-5-18(24)26-11-10-21-19(15)25/h1-2,6-9,15H,3-5,10-13H2,(H,21,25)(H,22,23)/t15-/m1/s1
InChIKeyPIGMXBSUAPIWMM-OAHLLOKOSA-N
MW378.86 g/mol
LogP2.36
Rot. Bonds4

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

N-[(4-chlorophenyl)methyl]-2-[(6R)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide (PubChem CID 123481114) has the molecular formula C19H23ClN2O4 and a molecular weight of 378.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(6R)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(6R)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
PubChem CID123481114
Molecular FormulaC19H23ClN2O4
Molecular Weight378.86 g/mol
Exact Mass378.13
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(6R)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
SMILESO=C(C[C@H]1CC=CCCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN2O4/c20-16-8-6-14(7-9-16)13-22-17(23)12-15-4-2-1-3-5-18(24)26-11-10-21-19(15)25/h1-2,6-9,15H,3-5,10-13H2,(H,21,25)(H,22,23)/t15-/m1/s1
InChIKeyPIGMXBSUAPIWMM-OAHLLOKOSA-N
XLogP2.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.36
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 N-[(4-chlorophenyl)methyl]-2-[(6R)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(6R)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide (CID 123481114) is N-[(4-chlorophenyl)methyl]-2-[(6R)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(6R)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(6R)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide is O=C(C[C@H]1CC=CCCC(=O)OCCNC1=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(6R)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The InChIKey is PIGMXBSUAPIWMM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23ClN2O4/c20-16-8-6-14(7-9-16)13-22-17(23)12-15-4-2-1-3-5-18(24)26-11-10-21-19(15)25/h1-2,6-9,15H,3-5,10-13H2,(H,21,25)(H,22,23)/t15-/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(6R)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(6R)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide has a molecular weight of 378.86 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(6R)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide is sourced from PubChem (CID 123481114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).