2-[4-[4-(4-chlorophenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine

C26H26ClNO2 — CID 11154351

IUPAC2-[4-[4-(4-chlorophenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(C2=C(c3ccc(Cl)cc3)CCOc3ccccc32)cc1
InChIInChI=1S/C26H26ClNO2/c1-28(2)16-18-29-22-13-9-20(10-14-22)26-23(19-7-11-21(27)12-8-19)15-17-30-25-6-4-3-5-24(25)26/h3-14H,15-18H2,1-2H3
InChIKeyFSFXGXUDXHTMIP-UHFFFAOYSA-N
MW419.95 g/mol
LogP6.02
Rot. Bonds6

About 2-[4-[4-(4-chlorophenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine

2-[4-[4-(4-chlorophenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 11154351) has the molecular formula C26H26ClNO2 and a molecular weight of 419.95 g/mol. Its IUPAC name is 2-[4-[4-(4-chlorophenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[4-(4-chlorophenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID11154351
Molecular FormulaC26H26ClNO2
Molecular Weight419.95 g/mol
Exact Mass419.17
IUPAC Name2-[4-[4-(4-chlorophenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(C2=C(c3ccc(Cl)cc3)CCOc3ccccc32)cc1
InChIInChI=1S/C26H26ClNO2/c1-28(2)16-18-29-22-13-9-20(10-14-22)26-23(19-7-11-21(27)12-8-19)15-17-30-25-6-4-3-5-24(25)26/h3-14H,15-18H2,1-2H3
InChIKeyFSFXGXUDXHTMIP-UHFFFAOYSA-N
XLogP6.02
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.95
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chlorophenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[4-(4-chlorophenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine (CID 11154351) is 2-[4-[4-(4-chlorophenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[4-(4-chlorophenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[4-(4-chlorophenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1ccc(C2=C(c3ccc(Cl)cc3)CCOc3ccccc32)cc1.
What is the InChIKey of 2-[4-[4-(4-chlorophenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is FSFXGXUDXHTMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO2/c1-28(2)16-18-29-22-13-9-20(10-14-22)26-23(19-7-11-21(27)12-8-19)15-17-30-25-6-4-3-5-24(25)26/h3-14H,15-18H2,1-2H3.
What are the key properties of 2-[4-[4-(4-chlorophenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine?
2-[4-[4-(4-chlorophenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 419.95 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chlorophenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 11154351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).