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

C19H14ClF3N2O4 — CID 68551388

IUPAC(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoic acid
SMILESN#CCCCOc1ccc(/C=C/C(=O)O)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C19H14ClF3N2O4/c20-15-9-13(19(21,22)23)11-25-18(15)29-16-10-14(28-8-2-1-7-24)5-3-12(16)4-6-17(26)27/h3-6,9-11H,1-2,8H2,(H,26,27)/b6-4+
InChIKeyAKVNSABYUOJJFF-GQCTYLIASA-N
MW426.78 g/mol
LogP5.33
Rot. Bonds8

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

(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoic acid (PubChem CID 68551388) has the molecular formula C19H14ClF3N2O4 and a molecular weight of 426.78 g/mol. Its IUPAC name is (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoic acid
PubChem CID68551388
Molecular FormulaC19H14ClF3N2O4
Molecular Weight426.78 g/mol
Exact Mass426.06
IUPAC Name(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoic acid
SMILESN#CCCCOc1ccc(/C=C/C(=O)O)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C19H14ClF3N2O4/c20-15-9-13(19(21,22)23)11-25-18(15)29-16-10-14(28-8-2-1-7-24)5-3-12(16)4-6-17(26)27/h3-6,9-11H,1-2,8H2,(H,26,27)/b6-4+
InChIKeyAKVNSABYUOJJFF-GQCTYLIASA-N
XLogP5.33
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.78
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoate
CID 91485911
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
CID 68545576
3-[4-(2-acetyloxy-3-propan-2-yloxypropoxy)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid
CID 68548202
(E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 43472411
ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-hydroxy-3-methylbutoxy)phenyl]prop-2-enoate
CID 90967423
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
(E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 68548203
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide
CID 68549589
ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]prop-2-enoate
CID 140521769
[(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(4-chlorophenyl)sulfonylcarbamate;dihydrate
CID 86617742
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methanol
CID 68552856

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoic acid (CID 68551388) is (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoic acid is N#CCCCOc1ccc(/C=C/C(=O)O)c(Oc2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoic acid?
The InChIKey is AKVNSABYUOJJFF-GQCTYLIASA-N. The full InChI is InChI=1S/C19H14ClF3N2O4/c20-15-9-13(19(21,22)23)11-25-18(15)29-16-10-14(28-8-2-1-7-24)5-3-12(16)4-6-17(26)27/h3-6,9-11H,1-2,8H2,(H,26,27)/b6-4+.
What are the key properties of (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoic acid?
(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoic acid has a molecular weight of 426.78 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 68551388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).