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

C25H27ClN2O4 — CID 123672942

IUPACN-[(4-chlorophenyl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
SMILESO=C(C[C@@H]1CC=CCCC(=O)OC(c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O4/c26-21-13-11-18(12-14-21)16-27-23(29)15-20-9-5-2-6-10-24(30)32-22(17-28-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,27,29)(H,28,31)/t20-,22?/m0/s1
InChIKeyDRDSZZCLAHXSAE-AIBWNMTMSA-N
MW454.95 g/mol
LogP4.10
Rot. Bonds5

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

N-[(4-chlorophenyl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide (PubChem CID 123672942) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
PubChem CID123672942
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
SMILESO=C(C[C@@H]1CC=CCCC(=O)OC(c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O4/c26-21-13-11-18(12-14-21)16-27-23(29)15-20-9-5-2-6-10-24(30)32-22(17-28-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,27,29)(H,28,31)/t20-,22?/m0/s1
InChIKeyDRDSZZCLAHXSAE-AIBWNMTMSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(2R,6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 118882088
2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 118882139
2-[(2R,6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 123531879
2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 118880044
2-[(2R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(4-nitrophenyl)methyl]acetamide
CID 143884042
N-[(4-chlorophenyl)methyl]-2-[(2R,6S,11S)-11-methyl-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 123764328
N-[(4-chlorophenyl)methyl]-2-[(1R,6R,10S,12R)-4,9-dioxo-6-phenyl-5,13-dioxa-8-azabicyclo[10.1.0]tridecan-10-yl]acetamide
CID 86714792
N-(cyclohexylmethyl)-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 123742705
N-[(4-chlorophenyl)methyl]-2-[(6R)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 123481114
N-[(1-benzylpiperidin-4-yl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 123479393
2-[(2S,6R)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 6608435
3-(4-chlorophenyl)-N-[(6R,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]propanamide
CID 118879961

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide (CID 123672942) is N-[(4-chlorophenyl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide is O=C(C[C@@H]1CC=CCCC(=O)OC(c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
The InChIKey is DRDSZZCLAHXSAE-AIBWNMTMSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c26-21-13-11-18(12-14-21)16-27-23(29)15-20-9-5-2-6-10-24(30)32-22(17-28-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,27,29)(H,28,31)/t20-,22?/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide has a molecular weight of 454.95 g/mol, XLogP of 4.10, 5 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-[(6S)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide is sourced from PubChem (CID 123672942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).