3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-ethylazetidine

C18H19BrClNO2 — CID 58405116

IUPAC3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-ethylazetidine
SMILESCCN1CC(Oc2cc(Br)ccc2OCc2cccc(Cl)c2)C1
InChIInChI=1S/C18H19BrClNO2/c1-2-21-10-16(11-21)23-18-9-14(19)6-7-17(18)22-12-13-4-3-5-15(20)8-13/h3-9,16H,2,10-12H2,1H3
InChIKeyNGCNETLAVXEDRO-UHFFFAOYSA-N
MW396.71 g/mol
LogP4.76
Rot. Bonds6

About 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-ethylazetidine

3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-ethylazetidine (PubChem CID 58405116) has the molecular formula C18H19BrClNO2 and a molecular weight of 396.71 g/mol. Its IUPAC name is 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-ethylazetidine.

Molecular Properties

Compound Name3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-ethylazetidine
PubChem CID58405116
Molecular FormulaC18H19BrClNO2
Molecular Weight396.71 g/mol
Exact Mass395.03
IUPAC Name3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-ethylazetidine
SMILESCCN1CC(Oc2cc(Br)ccc2OCc2cccc(Cl)c2)C1
InChIInChI=1S/C18H19BrClNO2/c1-2-21-10-16(11-21)23-18-9-14(19)6-7-17(18)22-12-13-4-3-5-15(20)8-13/h3-9,16H,2,10-12H2,1H3
InChIKeyNGCNETLAVXEDRO-UHFFFAOYSA-N
XLogP4.76
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.71
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-ethylazetidine?
The IUPAC name of 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-ethylazetidine (CID 58405116) is 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-ethylazetidine.
What is the SMILES notation for 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-ethylazetidine?
The canonical SMILES for 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-ethylazetidine is CCN1CC(Oc2cc(Br)ccc2OCc2cccc(Cl)c2)C1.
What is the InChIKey of 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-ethylazetidine?
The InChIKey is NGCNETLAVXEDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClNO2/c1-2-21-10-16(11-21)23-18-9-14(19)6-7-17(18)22-12-13-4-3-5-15(20)8-13/h3-9,16H,2,10-12H2,1H3.
What are the key properties of 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-ethylazetidine?
3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-ethylazetidine has a molecular weight of 396.71 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-ethylazetidine is sourced from PubChem (CID 58405116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).