1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one

C27H34O5 — CID 146792534

IUPAC1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one
SMILESO=C(Cc1cccc(COC2CCCCO2)c1)Cc1cccc(COC2CCCCO2)c1
InChIInChI=1S/C27H34O5/c28-25(17-21-7-5-9-23(15-21)19-31-26-11-1-3-13-29-26)18-22-8-6-10-24(16-22)20-32-27-12-2-4-14-30-27/h5-10,15-16,26-27H,1-4,11-14,17-20H2
InChIKeyRWCRBASLAFMFSG-UHFFFAOYSA-N
MW438.56 g/mol
LogP5.13
Rot. Bonds10

About 1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one

1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one (PubChem CID 146792534) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is 1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one
PubChem CID146792534
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one
SMILESO=C(Cc1cccc(COC2CCCCO2)c1)Cc1cccc(COC2CCCCO2)c1
InChIInChI=1S/C27H34O5/c28-25(17-21-7-5-9-23(15-21)19-31-26-11-1-3-13-29-26)18-22-8-6-10-24(16-22)20-32-27-12-2-4-14-30-27/h5-10,15-16,26-27H,1-4,11-14,17-20H2
InChIKeyRWCRBASLAFMFSG-UHFFFAOYSA-N
XLogP5.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(oxan-2-yloxymethyl)benzamide
CID 139882771
2-[(3-fluorophenyl)methoxy]oxane
CID 22446153
2-[[3-[[2-[[2-[(2-benzylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10392867
2-[(3-nitrophenyl)methoxy]oxane
CID 10955574
[4-(oxan-2-yloxymethyl)phenyl]methyl carbamate
CID 151097937
methyl 7-[3-(oxan-2-yloxymethyl)phenyl]naphthalene-2-carboxylate
CID 10022408
3-(oxan-2-yloxymethyl)-N-[4-[[4-[3-(oxan-2-yloxymethyl)-N-[3-(oxan-2-yloxymethyl)phenyl]anilino]phenyl]methyl]phenyl]-N-[3-(oxan-2-yloxymethyl)phenyl]aniline
CID 90246762
bicyclo[2.2.1]hepta-1,3,5-triene;2-[(3-methylphenyl)methoxy]oxane
CID 174264663
1-[3-[2-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]ethanone
CID 122582585
methyl 2-[3-[[3-[3-(oxan-2-yloxy)propyl]phenyl]methyl]phenyl]acetate
CID 10452492
ethyl 2-[3-[3-(oxan-2-yloxymethyl)phenyl]oxetan-3-yl]acetate
CID 164537921
[2-(oxan-2-yloxymethyl)phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 139900857

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one?
The IUPAC name of 1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one (CID 146792534) is 1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one.
What is the SMILES notation for 1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one?
The canonical SMILES for 1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one is O=C(Cc1cccc(COC2CCCCO2)c1)Cc1cccc(COC2CCCCO2)c1.
What is the InChIKey of 1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one?
The InChIKey is RWCRBASLAFMFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O5/c28-25(17-21-7-5-9-23(15-21)19-31-26-11-1-3-13-29-26)18-22-8-6-10-24(16-22)20-32-27-12-2-4-14-30-27/h5-10,15-16,26-27H,1-4,11-14,17-20H2.
What are the key properties of 1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one?
1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one has a molecular weight of 438.56 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one is sourced from PubChem (CID 146792534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).