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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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).