3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-4-methylhept-2-enyl]cyclobutyl]methyl]-7-propa-1,2-dienyl-3,4-dihydro-2H-1,5-benzoxazepine;N-methylmethanamine;propane

C39H59ClN2O — CID 145359258

About 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-4-methylhept-2-enyl]cyclobutyl]methyl]-7-propa-1,2-dienyl-3,4-dihydro-2H-1,5-benzoxazepine;N-methylmethanamine;propane

3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-4-methylhept-2-enyl]cyclobutyl]methyl]-7-propa-1,2-dienyl-3,4-dihydro-2H-1,5-benzoxazepine;N-methylmethanamine;propane (PubChem CID 145359258) has the molecular formula C39H59ClN2O and a molecular weight of 607.37 g/mol. Its IUPAC name is 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-4-methylhept-2-enyl]cyclobutyl]methyl]-7-propa-1,2-dienyl-3,4-dihydro-2H-1,5-benzoxazepine;N-methylmethanamine;propane.

Molecular Properties

• Compound Name: 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-4-methylhept-2-enyl]cyclobutyl]methyl]-7-propa-1,2-dienyl-3,4-dihydro-2H-1,5-benzoxazepine;N-methylmethanamine;propane
• PubChem CID: 145359258
• Molecular Formula: C39H59ClN2O
• Molecular Weight: 607.37 g/mol
• Exact Mass: 606.43
• IUPAC Name: 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-4-methylhept-2-enyl]cyclobutyl]methyl]-7-propa-1,2-dienyl-3,4-dihydro-2H-1,5-benzoxazepine;N-methylmethanamine;propane
• SMILES: C=C=Cc1ccc2c(c1)N(CC1CCC1C/C=C/C(C)CCC)CC(c1ccc(Cl)cc1CCC)CO2.CCC.CNC
• InChI: InChI=1S/C34H44ClNO.C3H8.C2H7N/c1-5-9-25(4)12-8-13-27-15-16-29(27)22-36-23-30(32-18-17-31(35)21-28(32)11-7-3)24-37-34-19-14-26(10-6-2)20-33(34)36;2*1-3-2/h8,10,12,14,17-21,25,27,29-30H,2,5,7,9,11,13,15-16,22-24H2,1,3-4H3;3H2,1-2H3;3H,1-2H3/b12-8+
• InChIKey: OTWBJHYFWQFWRA-BPWZRWDXSA-N
• XLogP: 10.73
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.37
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-4-methylhept-2-enyl]cyclobutyl]methyl]-7-propa-1,2-dienyl-3,4-dihydro-2H-1,5-benzoxazepine;N-methylmethanamine;propane?

The IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-4-methylhept-2-enyl]cyclobutyl]methyl]-7-propa-1,2-dienyl-3,4-dihydro-2H-1,5-benzoxazepine;N-methylmethanamine;propane (CID 145359258) is 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-4-methylhept-2-enyl]cyclobutyl]methyl]-7-propa-1,2-dienyl-3,4-dihydro-2H-1,5-benzoxazepine;N-methylmethanamine;propane.

What is the SMILES notation for 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-4-methylhept-2-enyl]cyclobutyl]methyl]-7-propa-1,2-dienyl-3,4-dihydro-2H-1,5-benzoxazepine;N-methylmethanamine;propane?

The canonical SMILES for 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-4-methylhept-2-enyl]cyclobutyl]methyl]-7-propa-1,2-dienyl-3,4-dihydro-2H-1,5-benzoxazepine;N-methylmethanamine;propane is C=C=Cc1ccc2c(c1)N(CC1CCC1C/C=C/C(C)CCC)CC(c1ccc(Cl)cc1CCC)CO2.CCC.CNC.

What is the InChIKey of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-4-methylhept-2-enyl]cyclobutyl]methyl]-7-propa-1,2-dienyl-3,4-dihydro-2H-1,5-benzoxazepine;N-methylmethanamine;propane?

The InChIKey is OTWBJHYFWQFWRA-BPWZRWDXSA-N. The full InChI is InChI=1S/C34H44ClNO.C3H8.C2H7N/c1-5-9-25(4)12-8-13-27-15-16-29(27)22-36-23-30(32-18-17-31(35)21-28(32)11-7-3)24-37-34-19-14-26(10-6-2)20-33(34)36;2*1-3-2/h8,10,12,14,17-21,25,27,29-30H,2,5,7,9,11,13,15-16,22-24H2,1,3-4H3;3H2,1-2H3;3H,1-2H3/b12-8+;;.

What are the key properties of 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-4-methylhept-2-enyl]cyclobutyl]methyl]-7-propa-1,2-dienyl-3,4-dihydro-2H-1,5-benzoxazepine;N-methylmethanamine;propane?

3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-4-methylhept-2-enyl]cyclobutyl]methyl]-7-propa-1,2-dienyl-3,4-dihydro-2H-1,5-benzoxazepine;N-methylmethanamine;propane has a molecular weight of 607.37 g/mol, XLogP of 10.73, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-propylphenyl)-5-[[2-[(E)-4-methylhept-2-enyl]cyclobutyl]methyl]-7-propa-1,2-dienyl-3,4-dihydro-2H-1,5-benzoxazepine;N-methylmethanamine;propane is sourced from PubChem (CID 145359258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).