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

C17H16BrIO2 — CID 150047331

IUPAC(3S)-3-[4-[(2-bromo-5-iodophenyl)methyl]phenoxy]oxolane
SMILESBrc1ccc(I)cc1Cc1ccc(O[C@H]2CCOC2)cc1
InChIInChI=1S/C17H16BrIO2/c18-17-6-3-14(19)10-13(17)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
InChIKeyDKOAUWJAQGBPKD-INIZCTEOSA-N
MW459.12 g/mol
LogP4.81
Rot. Bonds4

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

(3S)-3-[4-[(2-bromo-5-iodophenyl)methyl]phenoxy]oxolane (PubChem CID 150047331) has the molecular formula C17H16BrIO2 and a molecular weight of 459.12 g/mol. Its IUPAC name is (3S)-3-[4-[(2-bromo-5-iodophenyl)methyl]phenoxy]oxolane.

Molecular Properties

Compound Name(3S)-3-[4-[(2-bromo-5-iodophenyl)methyl]phenoxy]oxolane
PubChem CID150047331
Molecular FormulaC17H16BrIO2
Molecular Weight459.12 g/mol
Exact Mass457.94
IUPAC Name(3S)-3-[4-[(2-bromo-5-iodophenyl)methyl]phenoxy]oxolane
SMILESBrc1ccc(I)cc1Cc1ccc(O[C@H]2CCOC2)cc1
InChIInChI=1S/C17H16BrIO2/c18-17-6-3-14(19)10-13(17)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
InChIKeyDKOAUWJAQGBPKD-INIZCTEOSA-N
XLogP4.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.12
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-[(3-iodophenyl)methyl]phenoxy]oxolane
CID 163202731
(3R)-3-(4-iodophenoxy)oxolane
CID 155595271
(3S)-3-[4-[(2-chlorophenyl)methyl]phenoxy]oxolane
CID 141288000
(3S)-3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane
CID 118457980
3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane
CID 176995671
(3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane
CID 90128332
(3R)-3-(4-bromo-3-methylphenoxy)oxolane
CID 138986690
3-[4-[(2-chloro-5-ethenylphenyl)methyl]phenoxy]oxolane
CID 175298744
4-bromo-2-[(4-methoxyphenyl)methyl]-5-(oxolan-3-yloxy)aniline
CID 69262614
2-methoxy-6-[[4-(oxolan-3-yloxy)phenyl]methyl]phenol
CID 69204599
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-iodo-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]oxane-3,4,5-triol
CID 151697058
4-(4-benzylphenoxy)oxane
CID 142700383

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(2-bromo-5-iodophenyl)methyl]phenoxy]oxolane?
The IUPAC name of (3S)-3-[4-[(2-bromo-5-iodophenyl)methyl]phenoxy]oxolane (CID 150047331) is (3S)-3-[4-[(2-bromo-5-iodophenyl)methyl]phenoxy]oxolane.
What is the SMILES notation for (3S)-3-[4-[(2-bromo-5-iodophenyl)methyl]phenoxy]oxolane?
The canonical SMILES for (3S)-3-[4-[(2-bromo-5-iodophenyl)methyl]phenoxy]oxolane is Brc1ccc(I)cc1Cc1ccc(O[C@H]2CCOC2)cc1.
What is the InChIKey of (3S)-3-[4-[(2-bromo-5-iodophenyl)methyl]phenoxy]oxolane?
The InChIKey is DKOAUWJAQGBPKD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16BrIO2/c18-17-6-3-14(19)10-13(17)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-[(2-bromo-5-iodophenyl)methyl]phenoxy]oxolane?
(3S)-3-[4-[(2-bromo-5-iodophenyl)methyl]phenoxy]oxolane has a molecular weight of 459.12 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(2-bromo-5-iodophenyl)methyl]phenoxy]oxolane is sourced from PubChem (CID 150047331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).