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

C33H41ClN2O4S — CID 142442940

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

(8E)-22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde (PubChem CID 142442940) has the molecular formula C33H41ClN2O4S and a molecular weight of 597.22 g/mol. Its IUPAC name is (8E)-22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde.

Molecular Properties

• Compound Name: (8E)-22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde
• PubChem CID: 142442940
• Molecular Formula: C33H41ClN2O4S
• Molecular Weight: 597.22 g/mol
• Exact Mass: 596.25
• IUPAC Name: (8E)-22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(C=O)/C=C/CC(C)C(C)S(=O)NC3=O
• InChI: InChI=1S/C33H41ClN2O4S/c1-4-6-23-15-28(34)11-13-29(23)27-18-36-17-25-9-12-30(25)26(19-37)8-5-7-21(2)22(3)41(39)35-33(38)24-10-14-32(40-20-27)31(36)16-24/h5,8,10-11,13-16,19,21-22,25-27,30H,4,6-7,9,12,17-18,20H2,1-3H3,(H,35,38)/b8-5+
• InChIKey: WTGXTXNELGZMKG-VMPITWQZSA-N
• XLogP: 6.49
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.22
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde?

The IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde (CID 142442940) is (8E)-22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde.

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

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

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

The InChIKey is WTGXTXNELGZMKG-VMPITWQZSA-N. The full InChI is InChI=1S/C33H41ClN2O4S/c1-4-6-23-15-28(34)11-13-29(23)27-18-36-17-25-9-12-30(25)26(19-37)8-5-7-21(2)22(3)41(39)35-33(38)24-10-14-32(40-20-27)31(36)16-24/h5,8,10-11,13-16,19,21-22,25-27,30H,4,6-7,9,12,17-18,20H2,1-3H3,(H,35,38)/b8-5+.

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

(8E)-22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde has a molecular weight of 597.22 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-22-(4-chloro-2-propylphenyl)-11,12-dimethyl-13,15-dioxo-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-7-carbaldehyde is sourced from PubChem (CID 142442940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).