2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid;ethane

C32H45ClN2O5 — CID 153341119

About 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid;ethane

2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid;ethane (PubChem CID 153341119) has the molecular formula C32H45ClN2O5 and a molecular weight of 573.17 g/mol. Its IUPAC name is 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid;ethane.

Molecular Properties

• Compound Name: 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid;ethane
• PubChem CID: 153341119
• Molecular Formula: C32H45ClN2O5
• Molecular Weight: 573.17 g/mol
• Exact Mass: 572.30
• IUPAC Name: 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid;ethane
• SMILES: CC.CCCc1cc(Cl)ccc1C1COc2ccc(C(O)C(=O)O)cc2N(CCCC/C=C/CN(C)C(C)=O)C1
• InChI: InChI=1S/C30H39ClN2O5.C2H6/c1-4-10-22-17-25(31)12-13-26(22)24-19-33(16-9-7-5-6-8-15-32(3)21(2)34)27-18-23(29(35)30(36)37)11-14-28(27)38-20-24;1-2/h6,8,11-14,17-18,24,29,35H,4-5,7,9-10,15-16,19-20H2,1-3H3,(H,36,37);1-2H3/b8-6+
• InChIKey: DRXCWESVJQRJRE-WVLIHFOGSA-N
• XLogP: 6.62
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.17
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid;ethane?

The IUPAC name of 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid;ethane (CID 153341119) is 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid;ethane.

What is the SMILES notation for 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid;ethane?

The canonical SMILES for 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid;ethane is CC.CCCc1cc(Cl)ccc1C1COc2ccc(C(O)C(=O)O)cc2N(CCCC/C=C/CN(C)C(C)=O)C1.

What is the InChIKey of 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid;ethane?

The InChIKey is DRXCWESVJQRJRE-WVLIHFOGSA-N. The full InChI is InChI=1S/C30H39ClN2O5.C2H6/c1-4-10-22-17-25(31)12-13-26(22)24-19-33(16-9-7-5-6-8-15-32(3)21(2)34)27-18-23(29(35)30(36)37)11-14-28(27)38-20-24;1-2/h6,8,11-14,17-18,24,29,35H,4-5,7,9-10,15-16,19-20H2,1-3H3,(H,36,37);1-2H3/b8-6+;.

What are the key properties of 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid;ethane?

2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid;ethane has a molecular weight of 573.17 g/mol, XLogP of 6.62, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(E)-7-[acetyl(methyl)amino]hept-5-enyl]-3-(4-chloro-2-propylphenyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-2-hydroxyacetic acid;ethane is sourced from PubChem (CID 153341119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).