2-[1,3-bis(phenylmethoxy)propan-2-yl]-4-bromo-5-methyloxane

C23H29BrO3 — CID 143335051

IUPAC2-[1,3-bis(phenylmethoxy)propan-2-yl]-4-bromo-5-methyloxane
SMILESCC1COC(C(COCc2ccccc2)COCc2ccccc2)CC1Br
InChIInChI=1S/C23H29BrO3/c1-18-13-27-23(12-22(18)24)21(16-25-14-19-8-4-2-5-9-19)17-26-15-20-10-6-3-7-11-20/h2-11,18,21-23H,12-17H2,1H3
InChIKeyJCKVYUJPEAHWGU-UHFFFAOYSA-N
MW433.39 g/mol
LogP5.22
Rot. Bonds9

About 2-[1,3-bis(phenylmethoxy)propan-2-yl]-4-bromo-5-methyloxane

2-[1,3-bis(phenylmethoxy)propan-2-yl]-4-bromo-5-methyloxane (PubChem CID 143335051) has the molecular formula C23H29BrO3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 2-[1,3-bis(phenylmethoxy)propan-2-yl]-4-bromo-5-methyloxane.

Molecular Properties

Compound Name2-[1,3-bis(phenylmethoxy)propan-2-yl]-4-bromo-5-methyloxane
PubChem CID143335051
Molecular FormulaC23H29BrO3
Molecular Weight433.39 g/mol
Exact Mass432.13
IUPAC Name2-[1,3-bis(phenylmethoxy)propan-2-yl]-4-bromo-5-methyloxane
SMILESCC1COC(C(COCc2ccccc2)COCc2ccccc2)CC1Br
InChIInChI=1S/C23H29BrO3/c1-18-13-27-23(12-22(18)24)21(16-25-14-19-8-4-2-5-9-19)17-26-15-20-10-6-3-7-11-20/h2-11,18,21-23H,12-17H2,1H3
InChIKeyJCKVYUJPEAHWGU-UHFFFAOYSA-N
XLogP5.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate
CID 87381378
tert-butyl-dimethyl-[(1R)-1-[(2R)-oxiran-2-yl]-2-phenylmethoxyethoxy]silane
CID 11162635
(2S,5S)-4-bromo-5-methyl-2-phenyloxane
CID 102496520
(2R)-2-[(1S)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]oxirane
CID 140633194
2-[(1R)-1-phenylmethoxyethyl]oxirane
CID 88860566
(2R)-2-[[(2R)-1-phenylmethoxypropan-2-yl]oxymethyl]oxirane
CID 90410381
(2S)-2-[(1S,2S)-2-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]oxirane
CID 11313389
(4S)-4-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane
CID 140879278
(2R,4R)-4-bromo-2-(phenylmethoxymethyl)oxolane
CID 11086853
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 166975544
(2S)-2-methyl-5-[(2S)-1-phenylmethoxypropan-2-yl]oxyoxane
CID 163402353
2,2-dibromoethoxymethylbenzene
CID 14668834

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(phenylmethoxy)propan-2-yl]-4-bromo-5-methyloxane?
The IUPAC name of 2-[1,3-bis(phenylmethoxy)propan-2-yl]-4-bromo-5-methyloxane (CID 143335051) is 2-[1,3-bis(phenylmethoxy)propan-2-yl]-4-bromo-5-methyloxane.
What is the SMILES notation for 2-[1,3-bis(phenylmethoxy)propan-2-yl]-4-bromo-5-methyloxane?
The canonical SMILES for 2-[1,3-bis(phenylmethoxy)propan-2-yl]-4-bromo-5-methyloxane is CC1COC(C(COCc2ccccc2)COCc2ccccc2)CC1Br.
What is the InChIKey of 2-[1,3-bis(phenylmethoxy)propan-2-yl]-4-bromo-5-methyloxane?
The InChIKey is JCKVYUJPEAHWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrO3/c1-18-13-27-23(12-22(18)24)21(16-25-14-19-8-4-2-5-9-19)17-26-15-20-10-6-3-7-11-20/h2-11,18,21-23H,12-17H2,1H3.
What are the key properties of 2-[1,3-bis(phenylmethoxy)propan-2-yl]-4-bromo-5-methyloxane?
2-[1,3-bis(phenylmethoxy)propan-2-yl]-4-bromo-5-methyloxane has a molecular weight of 433.39 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(phenylmethoxy)propan-2-yl]-4-bromo-5-methyloxane is sourced from PubChem (CID 143335051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).