methyl 2-acetamido-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoate

C18H14ClF3N2O4 — CID 126963696

IUPACmethyl 2-acetamido-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)NC(C)=O
InChIInChI=1S/C18H14ClF3N2O4/c1-10(25)24-15(17(26)27-2)7-11-3-5-13(6-4-11)28-16-14(19)8-12(9-23-16)18(20,21)22/h3-9H,1-2H3,(H,24,25)
InChIKeyOUANSUMLFYKXES-UHFFFAOYSA-N
MW414.77 g/mol
LogP4.20
Rot. Bonds5

About methyl 2-acetamido-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoate

methyl 2-acetamido-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoate (PubChem CID 126963696) has the molecular formula C18H14ClF3N2O4 and a molecular weight of 414.77 g/mol. Its IUPAC name is methyl 2-acetamido-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoate
PubChem CID126963696
Molecular FormulaC18H14ClF3N2O4
Molecular Weight414.77 g/mol
Exact Mass414.06
IUPAC Namemethyl 2-acetamido-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)NC(C)=O
InChIInChI=1S/C18H14ClF3N2O4/c1-10(25)24-15(17(26)27-2)7-11-3-5-13(6-4-11)28-16-14(19)8-12(9-23-16)18(20,21)22/h3-9H,1-2H3,(H,24,25)
InChIKeyOUANSUMLFYKXES-UHFFFAOYSA-N
XLogP4.20
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.77
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
CID 2735828
methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 165350656
(E)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-N-methoxymethanimine
CID 43811221
(E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one
CID 6066661
(5R)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexane-2,4-dione
CID 54039823
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate
CID 22047691
trideuteriomethyl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 155817554
methoxymethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 67846451
dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate
CID 168566431
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate
CID 22070374
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 176902739
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide
CID 173117551

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoate?
The IUPAC name of methyl 2-acetamido-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoate (CID 126963696) is methyl 2-acetamido-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 2-acetamido-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl 2-acetamido-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoate is COC(=O)C(=Cc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoate?
The InChIKey is OUANSUMLFYKXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O4/c1-10(25)24-15(17(26)27-2)7-11-3-5-13(6-4-11)28-16-14(19)8-12(9-23-16)18(20,21)22/h3-9H,1-2H3,(H,24,25).
What are the key properties of methyl 2-acetamido-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoate?
methyl 2-acetamido-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoate has a molecular weight of 414.77 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 126963696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).