bis[5-(4-chlorophenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] oxalate

C34H30Cl2N2O6 — CID 57168937

IUPACbis[5-(4-chlorophenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] oxalate
SMILESO=C(OC1(Oc2ccc(Cl)cc2)CNCCc2ccccc21)C(=O)OC1(Oc2ccc(Cl)cc2)CNCCc2ccccc21
InChIInChI=1S/C34H30Cl2N2O6/c35-25-9-13-27(14-10-25)41-33(21-37-19-17-23-5-1-3-7-29(23)33)43-31(39)32(40)44-34(42-28-15-11-26(36)12-16-28)22-38-20-18-24-6-2-4-8-30(24)34/h1-16,37-38H,17-22H2
InChIKeyNFKDUZQYUAMIOI-UHFFFAOYSA-N
MW633.53 g/mol
LogP5.53
Rot. Bonds6

About bis[5-(4-chlorophenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] oxalate

bis[5-(4-chlorophenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] oxalate (PubChem CID 57168937) has the molecular formula C34H30Cl2N2O6 and a molecular weight of 633.53 g/mol. Its IUPAC name is bis[5-(4-chlorophenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] oxalate.

Molecular Properties

Compound Namebis[5-(4-chlorophenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] oxalate
PubChem CID57168937
Molecular FormulaC34H30Cl2N2O6
Molecular Weight633.53 g/mol
Exact Mass632.15
IUPAC Namebis[5-(4-chlorophenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] oxalate
SMILESO=C(OC1(Oc2ccc(Cl)cc2)CNCCc2ccccc21)C(=O)OC1(Oc2ccc(Cl)cc2)CNCCc2ccccc21
InChIInChI=1S/C34H30Cl2N2O6/c35-25-9-13-27(14-10-25)41-33(21-37-19-17-23-5-1-3-7-29(23)33)43-31(39)32(40)44-34(42-28-15-11-26(36)12-16-28)22-38-20-18-24-6-2-4-8-30(24)34/h1-16,37-38H,17-22H2
InChIKeyNFKDUZQYUAMIOI-UHFFFAOYSA-N
XLogP5.53
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.53
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[5-(4-chlorophenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] oxalate?
The IUPAC name of bis[5-(4-chlorophenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] oxalate (CID 57168937) is bis[5-(4-chlorophenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] oxalate.
What is the SMILES notation for bis[5-(4-chlorophenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] oxalate?
The canonical SMILES for bis[5-(4-chlorophenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] oxalate is O=C(OC1(Oc2ccc(Cl)cc2)CNCCc2ccccc21)C(=O)OC1(Oc2ccc(Cl)cc2)CNCCc2ccccc21.
What is the InChIKey of bis[5-(4-chlorophenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] oxalate?
The InChIKey is NFKDUZQYUAMIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N2O6/c35-25-9-13-27(14-10-25)41-33(21-37-19-17-23-5-1-3-7-29(23)33)43-31(39)32(40)44-34(42-28-15-11-26(36)12-16-28)22-38-20-18-24-6-2-4-8-30(24)34/h1-16,37-38H,17-22H2.
What are the key properties of bis[5-(4-chlorophenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] oxalate?
bis[5-(4-chlorophenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] oxalate has a molecular weight of 633.53 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-(4-chlorophenoxy)-1,2,3,4-tetrahydro-3-benzazepin-5-yl] oxalate is sourced from PubChem (CID 57168937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).