11-(3-chloropropylidene)-6H-benzo[c][1]benzoxepine

C17H15ClO — CID 67069125

IUPAC11-(3-chloropropylidene)-6H-benzo[c][1]benzoxepine
SMILESClCCC=C1c2ccccc2COc2ccccc21
InChIInChI=1S/C17H15ClO/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17/h1-4,6-10H,5,11-12H2
InChIKeyBVTNIXZICFSSML-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.64
Rot. Bonds2

About 11-(3-chloropropylidene)-6H-benzo[c][1]benzoxepine

11-(3-chloropropylidene)-6H-benzo[c][1]benzoxepine (PubChem CID 67069125) has the molecular formula C17H15ClO and a molecular weight of 270.76 g/mol. Its IUPAC name is 11-(3-chloropropylidene)-6H-benzo[c][1]benzoxepine.

Molecular Properties

Compound Name11-(3-chloropropylidene)-6H-benzo[c][1]benzoxepine
PubChem CID67069125
Molecular FormulaC17H15ClO
Molecular Weight270.76 g/mol
Exact Mass270.08
IUPAC Name11-(3-chloropropylidene)-6H-benzo[c][1]benzoxepine
SMILESClCCC=C1c2ccccc2COc2ccccc21
InChIInChI=1S/C17H15ClO/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17/h1-4,6-10H,5,11-12H2
InChIKeyBVTNIXZICFSSML-UHFFFAOYSA-N
XLogP4.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(3-chloropropylidene)-6H-benzo[c][1]benzoxepine?
The IUPAC name of 11-(3-chloropropylidene)-6H-benzo[c][1]benzoxepine (CID 67069125) is 11-(3-chloropropylidene)-6H-benzo[c][1]benzoxepine.
What is the SMILES notation for 11-(3-chloropropylidene)-6H-benzo[c][1]benzoxepine?
The canonical SMILES for 11-(3-chloropropylidene)-6H-benzo[c][1]benzoxepine is ClCCC=C1c2ccccc2COc2ccccc21.
What is the InChIKey of 11-(3-chloropropylidene)-6H-benzo[c][1]benzoxepine?
The InChIKey is BVTNIXZICFSSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17/h1-4,6-10H,5,11-12H2.
What are the key properties of 11-(3-chloropropylidene)-6H-benzo[c][1]benzoxepine?
11-(3-chloropropylidene)-6H-benzo[c][1]benzoxepine has a molecular weight of 270.76 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-chloropropylidene)-6H-benzo[c][1]benzoxepine is sourced from PubChem (CID 67069125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).