(8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-methyl-13-oxo-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-15-carboxylic acid

C34H43ClN2O5 — CID 153341362

About (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-methyl-13-oxo-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-15-carboxylic acid

(8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-methyl-13-oxo-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-15-carboxylic acid (PubChem CID 153341362) has the molecular formula C34H43ClN2O5 and a molecular weight of 595.18 g/mol. Its IUPAC name is (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-methyl-13-oxo-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-15-carboxylic acid.

Molecular Properties

• Compound Name: (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-methyl-13-oxo-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-15-carboxylic acid
• PubChem CID: 153341362
• Molecular Formula: C34H43ClN2O5
• Molecular Weight: 595.18 g/mol
• Exact Mass: 594.29
• IUPAC Name: (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-methyl-13-oxo-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-15-carboxylic acid
• SMILES: CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(OC)/C=C\CCN(C)C(=O)CC3C(=O)O
• InChI: InChI=1S/C34H43ClN2O5/c1-4-7-22-16-26(35)11-13-27(22)25-20-37-19-24-9-12-28(24)31(41-3)8-5-6-15-36(2)33(38)18-29(34(39)40)23-10-14-32(42-21-25)30(37)17-23/h5,8,10-11,13-14,16-17,24-25,28-29,31H,4,6-7,9,12,15,18-21H2,1-3H3,(H,39,40)/b8-5-
• InChIKey: VEHYWNCQHLBKCI-YVMONPNESA-N
• XLogP: 6.29
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.18
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-methyl-13-oxo-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-15-carboxylic acid?

The IUPAC name of (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-methyl-13-oxo-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-15-carboxylic acid (CID 153341362) is (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-methyl-13-oxo-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-15-carboxylic acid.

What is the SMILES notation for (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-methyl-13-oxo-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-15-carboxylic acid?

The canonical SMILES for (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-methyl-13-oxo-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-15-carboxylic acid is CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(OC)/C=C\CCN(C)C(=O)CC3C(=O)O.

What is the InChIKey of (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-methyl-13-oxo-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-15-carboxylic acid?

The InChIKey is VEHYWNCQHLBKCI-YVMONPNESA-N. The full InChI is InChI=1S/C34H43ClN2O5/c1-4-7-22-16-26(35)11-13-27(22)25-20-37-19-24-9-12-28(24)31(41-3)8-5-6-15-36(2)33(38)18-29(34(39)40)23-10-14-32(42-21-25)30(37)17-23/h5,8,10-11,13-14,16-17,24-25,28-29,31H,4,6-7,9,12,15,18-21H2,1-3H3,(H,39,40)/b8-5-.

What are the key properties of (8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-methyl-13-oxo-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-15-carboxylic acid?

(8E)-22-(4-chloro-2-propylphenyl)-7-methoxy-12-methyl-13-oxo-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-15-carboxylic acid has a molecular weight of 595.18 g/mol, XLogP of 6.29, 5 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)-7-methoxy-12-methyl-13-oxo-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-15-carboxylic acid is sourced from PubChem (CID 153341362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).