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

C31H39ClN2O3S — CID 137398839

About (8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-12-methyl-20-oxa-13-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-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (PubChem CID 137398839) has the molecular formula C31H39ClN2O3S and a molecular weight of 555.18 g/mol. Its IUPAC name is (8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-12-methyl-20-oxa-13-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-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one
• PubChem CID: 137398839
• Molecular Formula: C31H39ClN2O3S
• Molecular Weight: 555.18 g/mol
• Exact Mass: 554.24
• IUPAC Name: (8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-12-methyl-20-oxa-13-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(O)/C=C/CCC(C)SNC3=O
• InChI: InChI=1S/C31H39ClN2O3S/c1-3-6-21-15-25(32)11-13-26(21)24-18-34-17-23-9-12-27(23)29(35)8-5-4-7-20(2)38-33-31(36)22-10-14-30(37-19-24)28(34)16-22/h5,8,10-11,13-16,20,23-24,27,29,35H,3-4,6-7,9,12,17-19H2,1-2H3,(H,33,36)/b8-5+
• InChIKey: WAGQUQXGMRUHGE-VMPITWQZSA-N
• XLogP: 6.78
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.18
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-12-methyl-20-oxa-13-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-hydroxy-12-methyl-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraen-15-one (CID 137398839) is (8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-12-methyl-20-oxa-13-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-hydroxy-12-methyl-20-oxa-13-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-hydroxy-12-methyl-20-oxa-13-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(O)/C=C/CCC(C)SNC3=O.

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

The InChIKey is WAGQUQXGMRUHGE-VMPITWQZSA-N. The full InChI is InChI=1S/C31H39ClN2O3S/c1-3-6-21-15-25(32)11-13-26(21)24-18-34-17-23-9-12-27(23)29(35)8-5-4-7-20(2)38-33-31(36)22-10-14-30(37-19-24)28(34)16-22/h5,8,10-11,13-16,20,23-24,27,29,35H,3-4,6-7,9,12,17-19H2,1-2H3,(H,33,36)/b8-5+.

What are the key properties of (8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-12-methyl-20-oxa-13-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-hydroxy-12-methyl-20-oxa-13-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 555.18 g/mol, XLogP of 6.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-22-(4-chloro-2-propylphenyl)-7-hydroxy-12-methyl-20-oxa-13-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 137398839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).