3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid

C17H13ClF3NO5 — CID 68545576

IUPAC3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCCO)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H13ClF3NO5/c18-13-7-11(17(19,20)21)9-22-16(13)27-14-8-12(26-6-5-23)3-1-10(14)2-4-15(24)25/h1-4,7-9,23H,5-6H2,(H,24,25)
InChIKeyLIJRKDYOVIWBLH-UHFFFAOYSA-N
MW403.74 g/mol
LogP4.01
Rot. Bonds7

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid (PubChem CID 68545576) has the molecular formula C17H13ClF3NO5 and a molecular weight of 403.74 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
PubChem CID68545576
Molecular FormulaC17H13ClF3NO5
Molecular Weight403.74 g/mol
Exact Mass403.04
IUPAC Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCCO)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H13ClF3NO5/c18-13-7-11(17(19,20)21)9-22-16(13)27-14-8-12(26-6-5-23)3-1-10(14)2-4-15(24)25/h1-4,7-9,23H,5-6H2,(H,24,25)
InChIKeyLIJRKDYOVIWBLH-UHFFFAOYSA-N
XLogP4.01
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.74
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoic acid
CID 68551388
3-[4-(2-acetyloxy-3-propan-2-yloxypropoxy)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid
CID 68548202
ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-hydroxy-3-methylbutoxy)phenyl]prop-2-enoate
CID 90967423
(E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 68548203
ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoate
CID 91485911
ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]prop-2-enoate
CID 140521769
ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]prop-2-enoate
CID 86617674
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-methylsulfonylpropoxy)phenyl]-N-pentylsulfonylprop-2-enamide
CID 69078167
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methanol
CID 68552856
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide
CID 68549589
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl N-(4-chlorophenyl)sulfonylcarbamate
CID 91059040
[(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(4-chlorophenyl)sulfonylcarbamate;dihydrate
CID 86617742

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid (CID 68545576) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OCCO)cc1Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid?
The InChIKey is LIJRKDYOVIWBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO5/c18-13-7-11(17(19,20)21)9-22-16(13)27-14-8-12(26-6-5-23)3-1-10(14)2-4-15(24)25/h1-4,7-9,23H,5-6H2,(H,24,25).
What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid?
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid has a molecular weight of 403.74 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 68545576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).