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

C22H29ClN2O4 — CID 140637169

IUPACN-[(4-chlorophenyl)methyl]-2-[(3R,8Z,11S)-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide
SMILESCC(C)[C@@H]1COC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C/C=C\CCC(=O)N1
InChIInChI=1S/C22H29ClN2O4/c1-15(2)19-14-29-22(28)17(6-4-3-5-7-20(26)25-19)12-21(27)24-13-16-8-10-18(23)11-9-16/h3-4,8-11,15,17,19H,5-7,12-14H2,1-2H3,(H,24,27)(H,25,26)/b4-3-/t17-,19-/m0/s1
InChIKeyYODBUVJRLLERQB-YAUKXXINSA-N
MW420.94 g/mol
LogP3.39
Rot. Bonds5

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

N-[(4-chlorophenyl)methyl]-2-[(3R,8Z,11S)-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide (PubChem CID 140637169) has the molecular formula C22H29ClN2O4 and a molecular weight of 420.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(3R,8Z,11S)-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(3R,8Z,11S)-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide
PubChem CID140637169
Molecular FormulaC22H29ClN2O4
Molecular Weight420.94 g/mol
Exact Mass420.18
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(3R,8Z,11S)-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide
SMILESCC(C)[C@@H]1COC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C/C=C\CCC(=O)N1
InChIInChI=1S/C22H29ClN2O4/c1-15(2)19-14-29-22(28)17(6-4-3-5-7-20(26)25-19)12-21(27)24-13-16-8-10-18(23)11-9-16/h3-4,8-11,15,17,19H,5-7,12-14H2,1-2H3,(H,24,27)(H,25,26)/b4-3-/t17-,19-/m0/s1
InChIKeyYODBUVJRLLERQB-YAUKXXINSA-N
XLogP3.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 53.39
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-[(3R,8Z,11S)-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(3R,8Z,11S)-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide (CID 140637169) is N-[(4-chlorophenyl)methyl]-2-[(3R,8Z,11S)-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(3R,8Z,11S)-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(3R,8Z,11S)-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide is CC(C)[C@@H]1COC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C/C=C\CCC(=O)N1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(3R,8Z,11S)-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide?
The InChIKey is YODBUVJRLLERQB-YAUKXXINSA-N. The full InChI is InChI=1S/C22H29ClN2O4/c1-15(2)19-14-29-22(28)17(6-4-3-5-7-20(26)25-19)12-21(27)24-13-16-8-10-18(23)11-9-16/h3-4,8-11,15,17,19H,5-7,12-14H2,1-2H3,(H,24,27)(H,25,26)/b4-3-/t17-,19-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(3R,8Z,11S)-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(3R,8Z,11S)-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide has a molecular weight of 420.94 g/mol, XLogP of 3.39, 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-[(3R,8Z,11S)-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-11-yl]acetamide is sourced from PubChem (CID 140637169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).