2-[[3-methoxy-4-(1,1,2,2-tetradeuterio-2-iodoethoxy)phenyl]methoxy]oxane

C15H21IO4 — CID 101144940

IUPAC2-[[3-methoxy-4-(1,1,2,2-tetradeuterio-2-iodoethoxy)phenyl]methoxy]oxane
SMILES[2H]C([2H])(I)C([2H])([2H])Oc1ccc(COC2CCCCO2)cc1OC
InChIInChI=1S/C15H21IO4/c1-17-14-10-12(5-6-13(14)18-9-7-16)11-20-15-4-2-3-8-19-15/h5-6,10,15H,2-4,7-9,11H2,1H3/i7D2,9D2
InChIKeyIUXBOOBSIDCBKN-BSFGQKQYSA-N
MW396.26 g/mol
LogP3.55
Rot. Bonds7

About 2-[[3-methoxy-4-(1,1,2,2-tetradeuterio-2-iodoethoxy)phenyl]methoxy]oxane

2-[[3-methoxy-4-(1,1,2,2-tetradeuterio-2-iodoethoxy)phenyl]methoxy]oxane (PubChem CID 101144940) has the molecular formula C15H21IO4 and a molecular weight of 396.26 g/mol. Its IUPAC name is 2-[[3-methoxy-4-(1,1,2,2-tetradeuterio-2-iodoethoxy)phenyl]methoxy]oxane.

Molecular Properties

Compound Name2-[[3-methoxy-4-(1,1,2,2-tetradeuterio-2-iodoethoxy)phenyl]methoxy]oxane
PubChem CID101144940
Molecular FormulaC15H21IO4
Molecular Weight396.26 g/mol
Exact Mass396.07
IUPAC Name2-[[3-methoxy-4-(1,1,2,2-tetradeuterio-2-iodoethoxy)phenyl]methoxy]oxane
SMILES[2H]C([2H])(I)C([2H])([2H])Oc1ccc(COC2CCCCO2)cc1OC
InChIInChI=1S/C15H21IO4/c1-17-14-10-12(5-6-13(14)18-9-7-16)11-20-15-4-2-3-8-19-15/h5-6,10,15H,2-4,7-9,11H2,1H3/i7D2,9D2
InChIKeyIUXBOOBSIDCBKN-BSFGQKQYSA-N
XLogP3.55
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxy-3-methylphenyl)methoxy]oxane
CID 66596594
2-[[3-methoxy-4-[2-(4-prop-2-enoxyphenoxy)ethoxy]phenyl]methoxy]oxane
CID 102211763
4-(oxan-2-yloxymethyl)-2-(trideuteriomethoxy)phenol
CID 101144934
2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane
CID 71733596
5,15,25-tris(methoxymethyl)-10,20,30-tris[2-[2-methoxy-4-(oxan-2-yloxymethyl)phenoxy]ethoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
CID 138964602
2-[(3,5-dimethoxyphenyl)methoxy]oxane
CID 173090369
2-[(4-methoxyphenyl)methoxy]oxolane
CID 10899818
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
2-bromo-4-(oxan-2-yloxymethyl)benzonitrile
CID 90092021
(2S)-2-[3-(2-methoxyphenoxy)propoxy]oxane
CID 100761288
2-chloro-4-(oxan-2-yloxymethyl)pyridine
CID 86090104
2-[4-(oxan-2-yloxymethyl)phenoxy]oxane
CID 101362561

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4-(1,1,2,2-tetradeuterio-2-iodoethoxy)phenyl]methoxy]oxane?
The IUPAC name of 2-[[3-methoxy-4-(1,1,2,2-tetradeuterio-2-iodoethoxy)phenyl]methoxy]oxane (CID 101144940) is 2-[[3-methoxy-4-(1,1,2,2-tetradeuterio-2-iodoethoxy)phenyl]methoxy]oxane.
What is the SMILES notation for 2-[[3-methoxy-4-(1,1,2,2-tetradeuterio-2-iodoethoxy)phenyl]methoxy]oxane?
The canonical SMILES for 2-[[3-methoxy-4-(1,1,2,2-tetradeuterio-2-iodoethoxy)phenyl]methoxy]oxane is [2H]C([2H])(I)C([2H])([2H])Oc1ccc(COC2CCCCO2)cc1OC.
What is the InChIKey of 2-[[3-methoxy-4-(1,1,2,2-tetradeuterio-2-iodoethoxy)phenyl]methoxy]oxane?
The InChIKey is IUXBOOBSIDCBKN-BSFGQKQYSA-N. The full InChI is InChI=1S/C15H21IO4/c1-17-14-10-12(5-6-13(14)18-9-7-16)11-20-15-4-2-3-8-19-15/h5-6,10,15H,2-4,7-9,11H2,1H3/i7D2,9D2.
What are the key properties of 2-[[3-methoxy-4-(1,1,2,2-tetradeuterio-2-iodoethoxy)phenyl]methoxy]oxane?
2-[[3-methoxy-4-(1,1,2,2-tetradeuterio-2-iodoethoxy)phenyl]methoxy]oxane has a molecular weight of 396.26 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-(1,1,2,2-tetradeuterio-2-iodoethoxy)phenyl]methoxy]oxane is sourced from PubChem (CID 101144940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).