[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

C15H11FINO4 — CID 55313173

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(I)o1)Nc1cccc(F)c1
InChIInChI=1S/C15H11FINO4/c16-10-2-1-3-11(8-10)18-14(19)9-21-15(20)7-5-12-4-6-13(17)22-12/h1-8H,9H2,(H,18,19)/b7-5+
InChIKeyDCCBLXNHLSQGQQ-FNORWQNLSA-N
MW415.16 g/mol
LogP3.22
Rot. Bonds5

About [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (PubChem CID 55313173) has the molecular formula C15H11FINO4 and a molecular weight of 415.16 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
PubChem CID55313173
Molecular FormulaC15H11FINO4
Molecular Weight415.16 g/mol
Exact Mass414.97
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(I)o1)Nc1cccc(F)c1
InChIInChI=1S/C15H11FINO4/c16-10-2-1-3-11(8-10)18-14(19)9-21-15(20)7-5-12-4-6-13(17)22-12/h1-8H,9H2,(H,18,19)/b7-5+
InChIKeyDCCBLXNHLSQGQQ-FNORWQNLSA-N
XLogP3.22
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.16
LogP ≤ 53.22
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-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552357
[2-(3-fluoroanilino)-2-oxoethyl] but-2-enoate
CID 5254570
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516068
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2548942
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55397468
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2586766
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021239
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 18207237
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55313512
[2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3910812
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552651
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(5-iodofuran-2-yl)prop-2-enoate
CID 5196155

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (CID 55313173) is [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(I)o1)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The InChIKey is DCCBLXNHLSQGQQ-FNORWQNLSA-N. The full InChI is InChI=1S/C15H11FINO4/c16-10-2-1-3-11(8-10)18-14(19)9-21-15(20)7-5-12-4-6-13(17)22-12/h1-8H,9H2,(H,18,19)/b7-5+.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate has a molecular weight of 415.16 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 55313173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).