(2-naphthalen-2-yl-2-oxoethyl) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

C28H21F3O5 — CID 70591495

IUPAC(2-naphthalen-2-yl-2-oxoethyl) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)OCC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H21F3O5/c1-18(27(33)34-17-26(32)21-7-6-19-4-2-3-5-20(19)16-21)35-23-12-14-25(15-13-23)36-24-10-8-22(9-11-24)28(29,30)31/h2-16,18H,17H2,1H3
InChIKeyDHLRYRUGBCBHFF-UHFFFAOYSA-N
MW494.47 g/mol
LogP6.84
Rot. Bonds8

About (2-naphthalen-2-yl-2-oxoethyl) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

(2-naphthalen-2-yl-2-oxoethyl) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (PubChem CID 70591495) has the molecular formula C28H21F3O5 and a molecular weight of 494.47 g/mol. Its IUPAC name is (2-naphthalen-2-yl-2-oxoethyl) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.

Molecular Properties

Compound Name(2-naphthalen-2-yl-2-oxoethyl) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
PubChem CID70591495
Molecular FormulaC28H21F3O5
Molecular Weight494.47 g/mol
Exact Mass494.13
IUPAC Name(2-naphthalen-2-yl-2-oxoethyl) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)OCC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H21F3O5/c1-18(27(33)34-17-26(32)21-7-6-19-4-2-3-5-20(19)16-21)35-23-12-14-25(15-13-23)36-24-10-8-22(9-11-24)28(29,30)31/h2-16,18H,17H2,1H3
InChIKeyDHLRYRUGBCBHFF-UHFFFAOYSA-N
XLogP6.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-naphthalen-2-yl-2-oxoethyl) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The IUPAC name of (2-naphthalen-2-yl-2-oxoethyl) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (CID 70591495) is (2-naphthalen-2-yl-2-oxoethyl) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.
What is the SMILES notation for (2-naphthalen-2-yl-2-oxoethyl) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The canonical SMILES for (2-naphthalen-2-yl-2-oxoethyl) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)OCC(=O)c1ccc2ccccc2c1.
What is the InChIKey of (2-naphthalen-2-yl-2-oxoethyl) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The InChIKey is DHLRYRUGBCBHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3O5/c1-18(27(33)34-17-26(32)21-7-6-19-4-2-3-5-20(19)16-21)35-23-12-14-25(15-13-23)36-24-10-8-22(9-11-24)28(29,30)31/h2-16,18H,17H2,1H3.
What are the key properties of (2-naphthalen-2-yl-2-oxoethyl) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
(2-naphthalen-2-yl-2-oxoethyl) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate has a molecular weight of 494.47 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphthalen-2-yl-2-oxoethyl) 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is sourced from PubChem (CID 70591495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).