3-(4-chlorophenyl)-N-[(6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]propanamide

C25H27ClN2O4 — CID 118879961

IUPAC3-(4-chlorophenyl)-N-[(6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]propanamide
SMILESO=C(CCc1ccc(Cl)cc1)N[C@@H]1C/C=C/CCC(=O)OC(c2ccccc2)CNC1=O
InChIInChI=1S/C25H27ClN2O4/c26-20-14-11-18(12-15-20)13-16-23(29)28-21-9-5-2-6-10-24(30)32-22(17-27-25(21)31)19-7-3-1-4-8-19/h1-5,7-8,11-12,14-15,21-22H,6,9-10,13,16-17H2,(H,27,31)(H,28,29)/b5-2+/t21-,22?/m1/s1
InChIKeyCPKZXZRWYVDOKB-BQBOBUSKSA-N
MW454.95 g/mol
LogP3.90
Rot. Bonds5

About 3-(4-chlorophenyl)-N-[(6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]propanamide

3-(4-chlorophenyl)-N-[(6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]propanamide (PubChem CID 118879961) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]propanamide
PubChem CID118879961
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC Name3-(4-chlorophenyl)-N-[(6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]propanamide
SMILESO=C(CCc1ccc(Cl)cc1)N[C@@H]1C/C=C/CCC(=O)OC(c2ccccc2)CNC1=O
InChIInChI=1S/C25H27ClN2O4/c26-20-14-11-18(12-15-20)13-16-23(29)28-21-9-5-2-6-10-24(30)32-22(17-27-25(21)31)19-7-3-1-4-8-19/h1-5,7-8,11-12,14-15,21-22H,6,9-10,13,16-17H2,(H,27,31)(H,28,29)/b5-2+/t21-,22?/m1/s1
InChIKeyCPKZXZRWYVDOKB-BQBOBUSKSA-N
XLogP3.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 53.90
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 3-(4-chlorophenyl)-N-[(6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]propanamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]propanamide (CID 118879961) is 3-(4-chlorophenyl)-N-[(6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]propanamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]propanamide is O=C(CCc1ccc(Cl)cc1)N[C@@H]1C/C=C/CCC(=O)OC(c2ccccc2)CNC1=O.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]propanamide?
The InChIKey is CPKZXZRWYVDOKB-BQBOBUSKSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c26-20-14-11-18(12-15-20)13-16-23(29)28-21-9-5-2-6-10-24(30)32-22(17-27-25(21)31)19-7-3-1-4-8-19/h1-5,7-8,11-12,14-15,21-22H,6,9-10,13,16-17H2,(H,27,31)(H,28,29)/b5-2+/t21-,22?/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-N-[(6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]propanamide?
3-(4-chlorophenyl)-N-[(6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]propanamide has a molecular weight of 454.95 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]propanamide is sourced from PubChem (CID 118879961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).