ethyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]acetate;2,2,2-trifluoroacetic acid

C28H30F3NO6 — CID 159894696

IUPACethyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)COc1ccc(C2CCNCC2OCc2ccc3ccccc3c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29NO4.C2HF3O2/c1-2-29-26(28)18-30-23-11-9-21(10-12-23)24-13-14-27-16-25(24)31-17-19-7-8-20-5-3-4-6-22(20)15-19;3-2(4,5)1(6)7/h3-12,15,24-25,27H,2,13-14,16-18H2,1H3;(H,6,7)
InChIKeyNVEQRKXMWUPVDB-UHFFFAOYSA-N
MW533.54 g/mol
LogP5.08
Rot. Bonds8

About ethyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]acetate;2,2,2-trifluoroacetic acid

ethyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]acetate;2,2,2-trifluoroacetic acid (PubChem CID 159894696) has the molecular formula C28H30F3NO6 and a molecular weight of 533.54 g/mol. Its IUPAC name is ethyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]acetate;2,2,2-trifluoroacetic acid
PubChem CID159894696
Molecular FormulaC28H30F3NO6
Molecular Weight533.54 g/mol
Exact Mass533.20
IUPAC Nameethyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)COc1ccc(C2CCNCC2OCc2ccc3ccccc3c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29NO4.C2HF3O2/c1-2-29-26(28)18-30-23-11-9-21(10-12-23)24-13-14-27-16-25(24)31-17-19-7-8-20-5-3-4-6-22(20)15-19;3-2(4,5)1(6)7/h3-12,15,24-25,27H,2,13-14,16-18H2,1H3;(H,6,7)
InChIKeyNVEQRKXMWUPVDB-UHFFFAOYSA-N
XLogP5.08
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.54
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid
CID 22128680
phenacyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetate;2,2,2-trifluoroacetic acid
CID 159327738
tert-butyl formate;2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-1-phenylethanone
CID 174398005
2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetic acid
CID 22127042
4-[4-[3-(4-methylphenoxy)propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
CID 140989345
3-(naphthalen-2-ylmethoxy)-4-(4-propylphenyl)piperidine
CID 173295938
2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethyl 4-hydroxybenzoate
CID 22127458
(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 100967467
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine
CID 22128244
5-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]pentanoic acid
CID 174421641
(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine
CID 100967460
[(E)-3-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]prop-2-enyl] benzoate
CID 22127492

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]acetate;2,2,2-trifluoroacetic acid (CID 159894696) is ethyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]acetate;2,2,2-trifluoroacetic acid is CCOC(=O)COc1ccc(C2CCNCC2OCc2ccc3ccccc3c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is NVEQRKXMWUPVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4.C2HF3O2/c1-2-29-26(28)18-30-23-11-9-21(10-12-23)24-13-14-27-16-25(24)31-17-19-7-8-20-5-3-4-6-22(20)15-19;3-2(4,5)1(6)7/h3-12,15,24-25,27H,2,13-14,16-18H2,1H3;(H,6,7).
What are the key properties of ethyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]acetate;2,2,2-trifluoroacetic acid?
ethyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 533.54 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159894696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).