dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate

C18H14ClF3N2O5 — CID 168566431

IUPACdimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1Oc1ncc(C(F)(F)F)cc1Cl)C(=O)OC
InChIInChI=1S/C18H14ClF3N2O5/c1-27-15(25)8-13(17(26)28-2)24-12-5-3-4-6-14(12)29-16-11(19)7-10(9-23-16)18(20,21)22/h3-9,24H,1-2H3/b13-8+
InChIKeyGQJOSGOHCYUILR-MDWZMJQESA-N
MW430.77 g/mol
LogP4.19
Rot. Bonds6

About dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate

dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate (PubChem CID 168566431) has the molecular formula C18H14ClF3N2O5 and a molecular weight of 430.77 g/mol. Its IUPAC name is dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate
PubChem CID168566431
Molecular FormulaC18H14ClF3N2O5
Molecular Weight430.77 g/mol
Exact Mass430.05
IUPAC Namedimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1Oc1ncc(C(F)(F)F)cc1Cl)C(=O)OC
InChIInChI=1S/C18H14ClF3N2O5/c1-27-15(25)8-13(17(26)28-2)24-12-5-3-4-6-14(12)29-16-11(19)7-10(9-23-16)18(20,21)22/h3-9,24H,1-2H3/b13-8+
InChIKeyGQJOSGOHCYUILR-MDWZMJQESA-N
XLogP4.19
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.77
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid
CID 1487270
dimethyl (E)-2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567392
methyl 2-acetamido-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoate
CID 126963696
dimethyl (E)-2-[2-methylsulfanyl-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168566846
dimethyl (E)-2-[4-phenoxy-2-(trifluoromethyl)anilino]but-2-enedioate
CID 168570314
3-chloro-2-(2-iodophenoxy)-5-(trifluoromethyl)pyridine
CID 63529961
dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate
CID 168570158
dimethyl (E)-2-[2-(difluoromethoxy)-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567432
dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate
CID 168567536
dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168570240
dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
CID 51402174
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate (CID 168566431) is dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccccc1Oc1ncc(C(F)(F)F)cc1Cl)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate?
The InChIKey is GQJOSGOHCYUILR-MDWZMJQESA-N. The full InChI is InChI=1S/C18H14ClF3N2O5/c1-27-15(25)8-13(17(26)28-2)24-12-5-3-4-6-14(12)29-16-11(19)7-10(9-23-16)18(20,21)22/h3-9,24H,1-2H3/b13-8+.
What are the key properties of dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate?
dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate has a molecular weight of 430.77 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate is sourced from PubChem (CID 168566431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).