1-(2-chloroethyl)-6,7-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine

C14H19ClO3 — CID 54555454

IUPAC1-(2-chloroethyl)-6,7-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine
SMILESCOc1ccc2c(c1OC)CCCOC2CCCl
InChIInChI=1S/C14H19ClO3/c1-16-13-6-5-10-11(14(13)17-2)4-3-9-18-12(10)7-8-15/h5-6,12H,3-4,7-9H2,1-2H3
InChIKeyZMVWWELBMNKAEI-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.34
Rot. Bonds4

About 1-(2-chloroethyl)-6,7-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine

1-(2-chloroethyl)-6,7-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine (PubChem CID 54555454) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-(2-chloroethyl)-6,7-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine.

Molecular Properties

Compound Name1-(2-chloroethyl)-6,7-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine
PubChem CID54555454
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name1-(2-chloroethyl)-6,7-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine
SMILESCOc1ccc2c(c1OC)CCCOC2CCCl
InChIInChI=1S/C14H19ClO3/c1-16-13-6-5-10-11(14(13)17-2)4-3-9-18-12(10)7-8-15/h5-6,12H,3-4,7-9H2,1-2H3
InChIKeyZMVWWELBMNKAEI-UHFFFAOYSA-N
XLogP3.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(2-chloroethyl)-6,7-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine?
The IUPAC name of 1-(2-chloroethyl)-6,7-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine (CID 54555454) is 1-(2-chloroethyl)-6,7-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine.
What is the SMILES notation for 1-(2-chloroethyl)-6,7-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine?
The canonical SMILES for 1-(2-chloroethyl)-6,7-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine is COc1ccc2c(c1OC)CCCOC2CCCl.
What is the InChIKey of 1-(2-chloroethyl)-6,7-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine?
The InChIKey is ZMVWWELBMNKAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-16-13-6-5-10-11(14(13)17-2)4-3-9-18-12(10)7-8-15/h5-6,12H,3-4,7-9H2,1-2H3.
What are the key properties of 1-(2-chloroethyl)-6,7-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine?
1-(2-chloroethyl)-6,7-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine has a molecular weight of 270.76 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-6,7-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine is sourced from PubChem (CID 54555454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).