(8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

C35H47ClN2O5S — CID 142444893

About (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one

(8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (PubChem CID 142444893) has the molecular formula C35H47ClN2O5S and a molecular weight of 643.29 g/mol. Its IUPAC name is (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one.

Molecular Properties

• Compound Name: (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• PubChem CID: 142444893
• Molecular Formula: C35H47ClN2O5S
• Molecular Weight: 643.29 g/mol
• Exact Mass: 642.29
• IUPAC Name: (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(OCCOC)/C=C/CC(C)C(C)S(=O)NC3=O
• InChI: InChI=1S/C35H47ClN2O5S/c1-5-7-25-18-29(36)12-14-30(25)28-21-38-20-27-10-13-31(27)33(42-17-16-41-4)9-6-8-23(2)24(3)44(40)37-35(39)26-11-15-34(43-22-28)32(38)19-26/h6,9,11-12,14-15,18-19,23-24,27-28,31,33H,5,7-8,10,13,16-17,20-22H2,1-4H3,(H,37,39)/b9-6+
• InChIKey: OXSCRYHDIKBGSC-RMKNXTFCSA-N
• XLogP: 6.71
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.29
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (CID 142444893) is (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one.

What is the SMILES notation for (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The canonical SMILES for (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(OCCOC)/C=C/CC(C)C(C)S(=O)NC3=O.

What is the InChIKey of (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

The InChIKey is OXSCRYHDIKBGSC-RMKNXTFCSA-N. The full InChI is InChI=1S/C35H47ClN2O5S/c1-5-7-25-18-29(36)12-14-30(25)28-21-38-20-27-10-13-31(27)33(42-17-16-41-4)9-6-8-23(2)24(3)44(40)37-35(39)26-11-15-34(43-22-28)32(38)19-26/h6,9,11-12,14-15,18-19,23-24,27-28,31,33H,5,7-8,10,13,16-17,20-22H2,1-4H3,(H,37,39)/b9-6+.

What are the key properties of (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one?

(8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one has a molecular weight of 643.29 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-22-(4-chloro-2-propylphenyl)-7-(2-methoxyethoxy)-11,12-dimethyl-13-oxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one is sourced from PubChem (CID 142444893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).