ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]-2-methylprop-2-enoate

C20H19ClF3NO5 — CID 131738687

IUPACethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(OCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H19ClF3NO5/c1-4-28-19(26)12(2)7-13-5-6-15(29-11-27-3)9-17(13)30-18-16(21)8-14(10-25-18)20(22,23)24/h5-10H,4,11H2,1-3H3/b12-7+
InChIKeyOWIKJTZRDFJYEE-KPKJPENVSA-N
MW445.82 g/mol
LogP5.50
Rot. Bonds8

About ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]-2-methylprop-2-enoate

ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]-2-methylprop-2-enoate (PubChem CID 131738687) has the molecular formula C20H19ClF3NO5 and a molecular weight of 445.82 g/mol. Its IUPAC name is ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]-2-methylprop-2-enoate
PubChem CID131738687
Molecular FormulaC20H19ClF3NO5
Molecular Weight445.82 g/mol
Exact Mass445.09
IUPAC Nameethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(OCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H19ClF3NO5/c1-4-28-19(26)12(2)7-13-5-6-15(29-11-27-3)9-17(13)30-18-16(21)8-14(10-25-18)20(22,23)24/h5-10H,4,11H2,1-3H3/b12-7+
InChIKeyOWIKJTZRDFJYEE-KPKJPENVSA-N
XLogP5.50
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.82
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]-2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-hydroxy-3-methylbutoxy)phenyl]prop-2-enoate
CID 90967423
ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoate
CID 91485911
ethyl 2-[[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]methylidene]butanoate
CID 91108866
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-(2-hydroxyethoxy)phenyl]prop-2-enoic acid
CID 68545576
methoxymethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 67846451
[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-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
(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoic acid
CID 68551388
1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
CID 2735828

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]-2-methylprop-2-enoate (CID 131738687) is ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1ccc(OCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]-2-methylprop-2-enoate?
The InChIKey is OWIKJTZRDFJYEE-KPKJPENVSA-N. The full InChI is InChI=1S/C20H19ClF3NO5/c1-4-28-19(26)12(2)7-13-5-6-15(29-11-27-3)9-17(13)30-18-16(21)8-14(10-25-18)20(22,23)24/h5-10H,4,11H2,1-3H3/b12-7+.
What are the key properties of ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]-2-methylprop-2-enoate?
ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]-2-methylprop-2-enoate has a molecular weight of 445.82 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 131738687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).