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

C17H17IO2 — CID 163202731

IUPAC(3S)-3-[4-[(3-iodophenyl)methyl]phenoxy]oxolane
SMILESIc1cccc(Cc2ccc(O[C@H]3CCOC3)cc2)c1
InChIInChI=1S/C17H17IO2/c18-15-3-1-2-14(11-15)10-13-4-6-16(7-5-13)20-17-8-9-19-12-17/h1-7,11,17H,8-10,12H2/t17-/m0/s1
InChIKeyKXQZEGVRDLQDIB-KRWDZBQOSA-N
MW380.23 g/mol
LogP4.05
Rot. Bonds4

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

(3S)-3-[4-[(3-iodophenyl)methyl]phenoxy]oxolane (PubChem CID 163202731) has the molecular formula C17H17IO2 and a molecular weight of 380.23 g/mol. Its IUPAC name is (3S)-3-[4-[(3-iodophenyl)methyl]phenoxy]oxolane.

Molecular Properties

Compound Name(3S)-3-[4-[(3-iodophenyl)methyl]phenoxy]oxolane
PubChem CID163202731
Molecular FormulaC17H17IO2
Molecular Weight380.23 g/mol
Exact Mass380.03
IUPAC Name(3S)-3-[4-[(3-iodophenyl)methyl]phenoxy]oxolane
SMILESIc1cccc(Cc2ccc(O[C@H]3CCOC3)cc2)c1
InChIInChI=1S/C17H17IO2/c18-15-3-1-2-14(11-15)10-13-4-6-16(7-5-13)20-17-8-9-19-12-17/h1-7,11,17H,8-10,12H2/t17-/m0/s1
InChIKeyKXQZEGVRDLQDIB-KRWDZBQOSA-N
XLogP4.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 54.05
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-[(2-bromo-5-iodophenyl)methyl]phenoxy]oxolane
CID 150047331
4-(4-benzylphenoxy)oxane
CID 142700383
(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
2-methoxy-6-[[4-(oxolan-3-yloxy)phenyl]methyl]phenol
CID 69204599
3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane;ethane
CID 176995671
1-[[3-(oxolan-3-yloxy)phenyl]methyl]cyclopropan-1-amine
CID 117338698
(3S)-3-[4-[(5-tert-butyl-2-chlorophenyl)methyl]phenoxy]oxolane
CID 90128332
N-[[4-(oxolan-3-yloxy)phenyl]methyl]ethanamine
CID 63557924
3-[4-[(2-chloro-5-ethenylphenyl)methyl]phenoxy]oxolane
CID 175298744
3-[3-(oxolan-3-yloxy)phenyl]propan-1-ol
CID 117318293

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(3-iodophenyl)methyl]phenoxy]oxolane?
The IUPAC name of (3S)-3-[4-[(3-iodophenyl)methyl]phenoxy]oxolane (CID 163202731) is (3S)-3-[4-[(3-iodophenyl)methyl]phenoxy]oxolane.
What is the SMILES notation for (3S)-3-[4-[(3-iodophenyl)methyl]phenoxy]oxolane?
The canonical SMILES for (3S)-3-[4-[(3-iodophenyl)methyl]phenoxy]oxolane is Ic1cccc(Cc2ccc(O[C@H]3CCOC3)cc2)c1.
What is the InChIKey of (3S)-3-[4-[(3-iodophenyl)methyl]phenoxy]oxolane?
The InChIKey is KXQZEGVRDLQDIB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17IO2/c18-15-3-1-2-14(11-15)10-13-4-6-16(7-5-13)20-17-8-9-19-12-17/h1-7,11,17H,8-10,12H2/t17-/m0/s1.
What are the key properties of (3S)-3-[4-[(3-iodophenyl)methyl]phenoxy]oxolane?
(3S)-3-[4-[(3-iodophenyl)methyl]phenoxy]oxolane has a molecular weight of 380.23 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(3-iodophenyl)methyl]phenoxy]oxolane is sourced from PubChem (CID 163202731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).