2-(2-bromophenyl)propan-1-ol;2-[2-(2-bromophenyl)propoxy]oxane;3,4-dihydro-2H-pyran

C28H38Br2O4 — CID 160628799

IUPAC2-(2-bromophenyl)propan-1-ol;2-[2-(2-bromophenyl)propoxy]oxane;3,4-dihydro-2H-pyran
SMILESC1=COCCC1.CC(CO)c1ccccc1Br.CC(COC1CCCCO1)c1ccccc1Br
InChIInChI=1S/C14H19BrO2.C9H11BrO.C5H8O/c1-11(12-6-2-3-7-13(12)15)10-17-14-8-4-5-9-16-14;1-7(6-11)8-4-2-3-5-9(8)10;1-2-4-6-5-3-1/h2-3,6-7,11,14H,4-5,8-10H2,1H3;2-5,7,11H,6H2,1H3;2,4H,1,3,5H2
InChIKeyRHQQRGABBUWHHC-UHFFFAOYSA-N
MW598.42 g/mol
LogP7.95
Rot. Bonds6

About 2-(2-bromophenyl)propan-1-ol;2-[2-(2-bromophenyl)propoxy]oxane;3,4-dihydro-2H-pyran

2-(2-bromophenyl)propan-1-ol;2-[2-(2-bromophenyl)propoxy]oxane;3,4-dihydro-2H-pyran (PubChem CID 160628799) has the molecular formula C28H38Br2O4 and a molecular weight of 598.42 g/mol. Its IUPAC name is 2-(2-bromophenyl)propan-1-ol;2-[2-(2-bromophenyl)propoxy]oxane;3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name2-(2-bromophenyl)propan-1-ol;2-[2-(2-bromophenyl)propoxy]oxane;3,4-dihydro-2H-pyran
PubChem CID160628799
Molecular FormulaC28H38Br2O4
Molecular Weight598.42 g/mol
Exact Mass596.11
IUPAC Name2-(2-bromophenyl)propan-1-ol;2-[2-(2-bromophenyl)propoxy]oxane;3,4-dihydro-2H-pyran
SMILESC1=COCCC1.CC(CO)c1ccccc1Br.CC(COC1CCCCO1)c1ccccc1Br
InChIInChI=1S/C14H19BrO2.C9H11BrO.C5H8O/c1-11(12-6-2-3-7-13(12)15)10-17-14-8-4-5-9-16-14;1-7(6-11)8-4-2-3-5-9(8)10;1-2-4-6-5-3-1/h2-3,6-7,11,14H,4-5,8-10H2,1H3;2-5,7,11H,6H2,1H3;2,4H,1,3,5H2
InChIKeyRHQQRGABBUWHHC-UHFFFAOYSA-N
XLogP7.95
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.42
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-Bromophenyl)methyl]-2-[2-[(2-bromophenyl)methyl]oxan-2-yl]oxyoxane
CID 19843335
2-[2-(2-Bromophenyl)-propoxy]-tetrahydropyran
CID 20480154
3-[(2-Bromophenyl)methyl]-2-[3-[(2-bromophenyl)methyl]oxan-2-yl]oxyoxane
CID 57007211
3-(4-Bromophenyl)-2-[3-(4-bromophenyl)oxan-2-yl]oxyoxane
CID 57211873
1-Bromo-2-(2-methoxymethoxy-1-phenyl-ethyl)-benzene
CID 59525422
1-Bromo-2-[1-(methoxymethoxy)-3-phenylpropan-2-yl]benzene
CID 68784746
1-Bromo-2-[2-(methoxymethoxy)propyl]benzene;3-(2-bromophenyl)propan-1-ol
CID 69034583
2-(4-Bromophenyl)ethanol;2-(oxan-2-yloxy)oxane
CID 70524535
2-(3-Bromophenyl)propan-1-ol;2-(oxan-2-yloxy)oxane
CID 70532094
2-(3-Bromophenyl)-2-methylpropan-1-ol;2-(oxan-2-yloxy)oxane
CID 70532346
2-(4-Bromophenyl)-2-methylpropan-1-ol;2-(oxan-2-yloxy)oxane
CID 70533230
2-(4-Bromophenyl)propan-1-ol;2-(oxan-2-yloxy)oxane
CID 70533883

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)propan-1-ol;2-[2-(2-bromophenyl)propoxy]oxane;3,4-dihydro-2H-pyran?
The IUPAC name of 2-(2-bromophenyl)propan-1-ol;2-[2-(2-bromophenyl)propoxy]oxane;3,4-dihydro-2H-pyran (CID 160628799) is 2-(2-bromophenyl)propan-1-ol;2-[2-(2-bromophenyl)propoxy]oxane;3,4-dihydro-2H-pyran.
What is the SMILES notation for 2-(2-bromophenyl)propan-1-ol;2-[2-(2-bromophenyl)propoxy]oxane;3,4-dihydro-2H-pyran?
The canonical SMILES for 2-(2-bromophenyl)propan-1-ol;2-[2-(2-bromophenyl)propoxy]oxane;3,4-dihydro-2H-pyran is C1=COCCC1.CC(CO)c1ccccc1Br.CC(COC1CCCCO1)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)propan-1-ol;2-[2-(2-bromophenyl)propoxy]oxane;3,4-dihydro-2H-pyran?
The InChIKey is RHQQRGABBUWHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2.C9H11BrO.C5H8O/c1-11(12-6-2-3-7-13(12)15)10-17-14-8-4-5-9-16-14;1-7(6-11)8-4-2-3-5-9(8)10;1-2-4-6-5-3-1/h2-3,6-7,11,14H,4-5,8-10H2,1H3;2-5,7,11H,6H2,1H3;2,4H,1,3,5H2.
What are the key properties of 2-(2-bromophenyl)propan-1-ol;2-[2-(2-bromophenyl)propoxy]oxane;3,4-dihydro-2H-pyran?
2-(2-bromophenyl)propan-1-ol;2-[2-(2-bromophenyl)propoxy]oxane;3,4-dihydro-2H-pyran has a molecular weight of 598.42 g/mol, XLogP of 7.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)propan-1-ol;2-[2-(2-bromophenyl)propoxy]oxane;3,4-dihydro-2H-pyran is sourced from PubChem (CID 160628799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).