3-(2-bromophenyl)-4-(7-chloroheptyl)oxetan-2-one

C16H20BrClO2 — CID 135042157

IUPAC3-(2-bromophenyl)-4-(7-chloroheptyl)oxetan-2-one
SMILESO=C1OC(CCCCCCCCl)C1c1ccccc1Br
InChIInChI=1S/C16H20BrClO2/c17-13-9-6-5-8-12(13)15-14(20-16(15)19)10-4-2-1-3-7-11-18/h5-6,8-9,14-15H,1-4,7,10-11H2
InChIKeyTZDYIQBSNVPWKI-UHFFFAOYSA-N
MW359.69 g/mol
LogP5.04
Rot. Bonds8

About 3-(2-bromophenyl)-4-(7-chloroheptyl)oxetan-2-one

3-(2-bromophenyl)-4-(7-chloroheptyl)oxetan-2-one (PubChem CID 135042157) has the molecular formula C16H20BrClO2 and a molecular weight of 359.69 g/mol. Its IUPAC name is 3-(2-bromophenyl)-4-(7-chloroheptyl)oxetan-2-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-4-(7-chloroheptyl)oxetan-2-one
PubChem CID135042157
Molecular FormulaC16H20BrClO2
Molecular Weight359.69 g/mol
Exact Mass358.03
IUPAC Name3-(2-bromophenyl)-4-(7-chloroheptyl)oxetan-2-one
SMILESO=C1OC(CCCCCCCCl)C1c1ccccc1Br
InChIInChI=1S/C16H20BrClO2/c17-13-9-6-5-8-12(13)15-14(20-16(15)19)10-4-2-1-3-7-11-18/h5-6,8-9,14-15H,1-4,7,10-11H2
InChIKeyTZDYIQBSNVPWKI-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.69
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-4-(7-chloroheptyl)oxetan-2-one?
The IUPAC name of 3-(2-bromophenyl)-4-(7-chloroheptyl)oxetan-2-one (CID 135042157) is 3-(2-bromophenyl)-4-(7-chloroheptyl)oxetan-2-one.
What is the SMILES notation for 3-(2-bromophenyl)-4-(7-chloroheptyl)oxetan-2-one?
The canonical SMILES for 3-(2-bromophenyl)-4-(7-chloroheptyl)oxetan-2-one is O=C1OC(CCCCCCCCl)C1c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-4-(7-chloroheptyl)oxetan-2-one?
The InChIKey is TZDYIQBSNVPWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClO2/c17-13-9-6-5-8-12(13)15-14(20-16(15)19)10-4-2-1-3-7-11-18/h5-6,8-9,14-15H,1-4,7,10-11H2.
What are the key properties of 3-(2-bromophenyl)-4-(7-chloroheptyl)oxetan-2-one?
3-(2-bromophenyl)-4-(7-chloroheptyl)oxetan-2-one has a molecular weight of 359.69 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-4-(7-chloroheptyl)oxetan-2-one is sourced from PubChem (CID 135042157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).