3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

C27H28F3NO7 — CID 67032568

IUPAC3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCN1CCOC(c2ccc(OCCOc3ccc4ccccc4c3)cc2)C1
InChIInChI=1S/C25H27NO5.C2HF3O2/c27-25(28)11-12-26-13-14-31-24(18-26)20-6-8-22(9-7-20)29-15-16-30-23-10-5-19-3-1-2-4-21(19)17-23;3-2(4,5)1(6)7/h1-10,17,24H,11-16,18H2,(H,27,28);(H,6,7)
InChIKeyDQLYNFMYKIILHO-UHFFFAOYSA-N
MW535.52 g/mol
LogP4.78
Rot. Bonds9

About 3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67032568) has the molecular formula C27H28F3NO7 and a molecular weight of 535.52 g/mol. Its IUPAC name is 3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID67032568
Molecular FormulaC27H28F3NO7
Molecular Weight535.52 g/mol
Exact Mass535.18
IUPAC Name3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCN1CCOC(c2ccc(OCCOc3ccc4ccccc4c3)cc2)C1
InChIInChI=1S/C25H27NO5.C2HF3O2/c27-25(28)11-12-26-13-14-31-24(18-26)20-6-8-22(9-7-20)29-15-16-30-23-10-5-19-3-1-2-4-21(19)17-23;3-2(4,5)1(6)7/h1-10,17,24H,11-16,18H2,(H,27,28);(H,6,7)
InChIKeyDQLYNFMYKIILHO-UHFFFAOYSA-N
XLogP4.78
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-phenoxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 66654044
3-[(2S)-2-(4-heptoxyphenyl)morpholin-4-yl]propanoic acid
CID 124564158
3-[(2R)-2-[4-(5-oxohexoxy)phenyl]morpholin-4-yl]propanoic acid
CID 124564116
3-[(2R)-2-(4-heptoxyphenyl)morpholin-4-yl]propanoic acid
CID 124564157
3-(2-phenylmorpholin-4-yl)propanoic acid
CID 119134654
3-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid
CID 51001912
3-[2-(4-naphthalen-1-yloxyphenyl)morpholin-4-yl]propanoic acid
CID 56597204
3-[2-(4-hex-5-ynoxyphenyl)morpholin-4-yl]propanoic acid
CID 51002386
2-naphthalen-2-yloxy-N-[2-(2-phenylmorpholin-4-yl)ethyl]acetamide
CID 16892396
(2,2,2-trifluoroacetyl) 3-[2-(4-phenylmethoxyphenyl)morpholin-4-yl]propanoate
CID 87243620
3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoic acid;hydrochloride
CID 56597202
3-[2-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]phenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 67033149

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 67032568) is 3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCN1CCOC(c2ccc(OCCOc3ccc4ccccc4c3)cc2)C1.
What is the InChIKey of 3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DQLYNFMYKIILHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5.C2HF3O2/c27-25(28)11-12-26-13-14-31-24(18-26)20-6-8-22(9-7-20)29-15-16-30-23-10-5-19-3-1-2-4-21(19)17-23;3-2(4,5)1(6)7/h1-10,17,24H,11-16,18H2,(H,27,28);(H,6,7).
What are the key properties of 3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 535.52 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67032568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).