6-[2-(oxan-2-yloxy)-6-phenylmethoxyphenoxy]-3,4-dihydro-2H-naphthalen-1-one

C28H28O5 — CID 139263952

IUPAC6-[2-(oxan-2-yloxy)-6-phenylmethoxyphenoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2cc(Oc3c(OCc4ccccc4)cccc3OC3CCCCO3)ccc21
InChIInChI=1S/C28H28O5/c29-24-11-6-10-21-18-22(15-16-23(21)24)32-28-25(31-19-20-8-2-1-3-9-20)12-7-13-26(28)33-27-14-4-5-17-30-27/h1-3,7-9,12-13,15-16,18,27H,4-6,10-11,14,17,19H2
InChIKeyGKULZOKCQYHGGA-UHFFFAOYSA-N
MW444.53 g/mol
LogP6.48
Rot. Bonds7

About 6-[2-(oxan-2-yloxy)-6-phenylmethoxyphenoxy]-3,4-dihydro-2H-naphthalen-1-one

6-[2-(oxan-2-yloxy)-6-phenylmethoxyphenoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 139263952) has the molecular formula C28H28O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is 6-[2-(oxan-2-yloxy)-6-phenylmethoxyphenoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-[2-(oxan-2-yloxy)-6-phenylmethoxyphenoxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID139263952
Molecular FormulaC28H28O5
Molecular Weight444.53 g/mol
Exact Mass444.19
IUPAC Name6-[2-(oxan-2-yloxy)-6-phenylmethoxyphenoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2cc(Oc3c(OCc4ccccc4)cccc3OC3CCCCO3)ccc21
InChIInChI=1S/C28H28O5/c29-24-11-6-10-21-18-22(15-16-23(21)24)32-28-25(31-19-20-8-2-1-3-9-20)12-7-13-26(28)33-27-14-4-5-17-30-27/h1-3,7-9,12-13,15-16,18,27H,4-6,10-11,14,17,19H2
InChIKeyGKULZOKCQYHGGA-UHFFFAOYSA-N
XLogP6.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(oxan-2-yloxy)-6-phenylmethoxyphenoxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-[2-(oxan-2-yloxy)-6-phenylmethoxyphenoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 139263952) is 6-[2-(oxan-2-yloxy)-6-phenylmethoxyphenoxy]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-[2-(oxan-2-yloxy)-6-phenylmethoxyphenoxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-[2-(oxan-2-yloxy)-6-phenylmethoxyphenoxy]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2cc(Oc3c(OCc4ccccc4)cccc3OC3CCCCO3)ccc21.
What is the InChIKey of 6-[2-(oxan-2-yloxy)-6-phenylmethoxyphenoxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is GKULZOKCQYHGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O5/c29-24-11-6-10-21-18-22(15-16-23(21)24)32-28-25(31-19-20-8-2-1-3-9-20)12-7-13-26(28)33-27-14-4-5-17-30-27/h1-3,7-9,12-13,15-16,18,27H,4-6,10-11,14,17,19H2.
What are the key properties of 6-[2-(oxan-2-yloxy)-6-phenylmethoxyphenoxy]-3,4-dihydro-2H-naphthalen-1-one?
6-[2-(oxan-2-yloxy)-6-phenylmethoxyphenoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 444.53 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(oxan-2-yloxy)-6-phenylmethoxyphenoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 139263952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).