[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

C16H10ClF3INO4 — CID 55313512

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(I)o1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H10ClF3INO4/c17-9-1-4-12(11(7-9)16(18,19)20)22-14(23)8-25-15(24)6-3-10-2-5-13(21)26-10/h1-7H,8H2,(H,22,23)/b6-3+
InChIKeyFSSSOGMUCXXULY-ZZXKWVIFSA-N
MW499.61 g/mol
LogP4.75
Rot. Bonds5

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (PubChem CID 55313512) has the molecular formula C16H10ClF3INO4 and a molecular weight of 499.61 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
PubChem CID55313512
Molecular FormulaC16H10ClF3INO4
Molecular Weight499.61 g/mol
Exact Mass498.93
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(I)o1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H10ClF3INO4/c17-9-1-4-12(11(7-9)16(18,19)20)22-14(23)8-25-15(24)6-3-10-2-5-13(21)26-10/h1-7H,8H2,(H,22,23)/b6-3+
InChIKeyFSSSOGMUCXXULY-ZZXKWVIFSA-N
XLogP4.75
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 4854506
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 31828808
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2546132
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 4848884
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55313173
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2119042
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6164649
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8850644
4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089233
2-(4-chlorophenoxy)-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 1352117
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2348270
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 2397372

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (CID 55313512) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(I)o1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The InChIKey is FSSSOGMUCXXULY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H10ClF3INO4/c17-9-1-4-12(11(7-9)16(18,19)20)22-14(23)8-25-15(24)6-3-10-2-5-13(21)26-10/h1-7H,8H2,(H,22,23)/b6-3+.
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate has a molecular weight of 499.61 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 55313512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).