naphthalen-1-yl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate

C25H17ClF3NO4 — CID 141479455

IUPACnaphthalen-1-yl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
SMILESC[C@@H](Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C25H17ClF3NO4/c1-15(24(31)34-22-8-4-6-16-5-2-3-7-20(16)22)32-18-9-11-19(12-10-18)33-23-21(26)13-17(14-30-23)25(27,28)29/h2-15H,1H3/t15-/m1/s1
InChIKeyYRGYMDPDODKPAX-OAHLLOKOSA-N
MW487.86 g/mol
LogP7.07
Rot. Bonds6

About naphthalen-1-yl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate

naphthalen-1-yl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (PubChem CID 141479455) has the molecular formula C25H17ClF3NO4 and a molecular weight of 487.86 g/mol. Its IUPAC name is naphthalen-1-yl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.

Molecular Properties

Compound Namenaphthalen-1-yl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
PubChem CID141479455
Molecular FormulaC25H17ClF3NO4
Molecular Weight487.86 g/mol
Exact Mass487.08
IUPAC Namenaphthalen-1-yl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
SMILESC[C@@H](Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C25H17ClF3NO4/c1-15(24(31)34-22-8-4-6-16-5-2-3-7-20(16)22)32-18-9-11-19(12-10-18)33-23-21(26)13-17(14-30-23)25(27,28)29/h2-15H,1H3/t15-/m1/s1
InChIKeyYRGYMDPDODKPAX-OAHLLOKOSA-N
XLogP7.07
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.86
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methoxymethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 67846451
trideuteriomethyl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 155817554
[4-(4-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 14498577
(5R)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexane-2,4-dione
CID 54039823
3-chloro-2-(4-propan-2-yloxyphenoxy)-5-(trifluoromethyl)pyridine
CID 56627403
2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one
CID 54288670
quinolin-8-yl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 70529787
[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyl-methylamino]-methoxy-oxophosphanium
CID 67900245
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate
CID 22047691
N-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide
CID 12850187
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide
CID 14030479
1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
CID 2735828

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The IUPAC name of naphthalen-1-yl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (CID 141479455) is naphthalen-1-yl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.
What is the SMILES notation for naphthalen-1-yl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The canonical SMILES for naphthalen-1-yl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is C[C@@H](Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The InChIKey is YRGYMDPDODKPAX-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H17ClF3NO4/c1-15(24(31)34-22-8-4-6-16-5-2-3-7-20(16)22)32-18-9-11-19(12-10-18)33-23-21(26)13-17(14-30-23)25(27,28)29/h2-15H,1H3/t15-/m1/s1.
What are the key properties of naphthalen-1-yl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
naphthalen-1-yl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate has a molecular weight of 487.86 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is sourced from PubChem (CID 141479455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).