(E)-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]oct-2-en-1-ol

C33H46ClNO3 — CID 167297070

About (E)-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]oct-2-en-1-ol

(E)-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]oct-2-en-1-ol (PubChem CID 167297070) has the molecular formula C33H46ClNO3 and a molecular weight of 540.19 g/mol. Its IUPAC name is (E)-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]oct-2-en-1-ol.

Molecular Properties

• Compound Name: (E)-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]oct-2-en-1-ol
• PubChem CID: 167297070
• Molecular Formula: C33H46ClNO3
• Molecular Weight: 540.19 g/mol
• Exact Mass: 539.32
• IUPAC Name: (E)-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]oct-2-en-1-ol
• SMILES: CCCCC/C=C/C(O)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(C)O)cc21
• InChI: InChI=1S/C33H46ClNO3/c1-4-6-7-8-9-11-32(37)30-15-12-26(30)20-35-21-27(29-16-14-28(34)18-25(29)10-5-2)22-38-33-17-13-24(23(3)36)19-31(33)35/h9,11,13-14,16-19,23,26-27,30,32,36-37H,4-8,10,12,15,20-22H2,1-3H3/b11-9+
• InChIKey: SYCBQCVOMPOFGF-PKNBQFBNSA-N
• XLogP: 7.85
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.19
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 (E)-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]oct-2-en-1-ol?

The IUPAC name of (E)-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]oct-2-en-1-ol (CID 167297070) is (E)-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]oct-2-en-1-ol.

What is the SMILES notation for (E)-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]oct-2-en-1-ol?

The canonical SMILES for (E)-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]oct-2-en-1-ol is CCCCC/C=C/C(O)C1CCC1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(C)O)cc21.

What is the InChIKey of (E)-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]oct-2-en-1-ol?

The InChIKey is SYCBQCVOMPOFGF-PKNBQFBNSA-N. The full InChI is InChI=1S/C33H46ClNO3/c1-4-6-7-8-9-11-32(37)30-15-12-26(30)20-35-21-27(29-16-14-28(34)18-25(29)10-5-2)22-38-33-17-13-24(23(3)36)19-31(33)35/h9,11,13-14,16-19,23,26-27,30,32,36-37H,4-8,10,12,15,20-22H2,1-3H3/b11-9+.

What are the key properties of (E)-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]oct-2-en-1-ol?

(E)-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]oct-2-en-1-ol has a molecular weight of 540.19 g/mol, XLogP of 7.85, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-[[3-(4-chloro-2-propylphenyl)-7-(1-hydroxyethyl)-3,4-dihydro-2H-1,5-benzoxazepin-5-yl]methyl]cyclobutyl]oct-2-en-1-ol is sourced from PubChem (CID 167297070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).