(3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane

C17H16BrClO2 — CID 15941217

IUPAC(3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane
SMILESClc1ccc(Br)cc1Cc1ccc(O[C@H]2CCOC2)cc1
InChIInChI=1S/C17H16BrClO2/c18-14-3-6-17(19)13(10-14)9-12-1-4-15(5-2-12)21-16-7-8-20-11-16/h1-6,10,16H,7-9,11H2/t16-/m0/s1
InChIKeyHUNLNKBDQXGMAP-INIZCTEOSA-N
MW367.67 g/mol
LogP4.86
Rot. Bonds4

About (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane

(3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane (PubChem CID 15941217) has the molecular formula C17H16BrClO2 and a molecular weight of 367.67 g/mol. Its IUPAC name is (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane.

Molecular Properties

Compound Name(3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane
PubChem CID15941217
Molecular FormulaC17H16BrClO2
Molecular Weight367.67 g/mol
Exact Mass366.00
IUPAC Name(3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane
SMILESClc1ccc(Br)cc1Cc1ccc(O[C@H]2CCOC2)cc1
InChIInChI=1S/C17H16BrClO2/c18-14-3-6-17(19)13(10-14)9-12-1-4-15(5-2-12)21-16-7-8-20-11-16/h1-6,10,16H,7-9,11H2/t16-/m0/s1
InChIKeyHUNLNKBDQXGMAP-INIZCTEOSA-N
XLogP4.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.67
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane?
The IUPAC name of (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane (CID 15941217) is (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane.
What is the SMILES notation for (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane?
The canonical SMILES for (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane is Clc1ccc(Br)cc1Cc1ccc(O[C@H]2CCOC2)cc1.
What is the InChIKey of (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane?
The InChIKey is HUNLNKBDQXGMAP-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16BrClO2/c18-14-3-6-17(19)13(10-14)9-12-1-4-15(5-2-12)21-16-7-8-20-11-16/h1-6,10,16H,7-9,11H2/t16-/m0/s1.
What are the key properties of (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane?
(3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane has a molecular weight of 367.67 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]oxolane is sourced from PubChem (CID 15941217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).