[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

C16H12ClFN2O3 — CID 2603694

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1F)Nc1cccnc1Cl
InChIInChI=1S/C16H12ClFN2O3/c17-16-13(6-3-9-19-16)20-14(21)10-23-15(22)8-7-11-4-1-2-5-12(11)18/h1-9H,10H2,(H,20,21)/b8-7+
InChIKeyRQKBFKHTYGIDRL-BQYQJAHWSA-N
MW334.73 g/mol
LogP3.07
Rot. Bonds5

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 2603694) has the molecular formula C16H12ClFN2O3 and a molecular weight of 334.73 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID2603694
Molecular FormulaC16H12ClFN2O3
Molecular Weight334.73 g/mol
Exact Mass334.05
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1F)Nc1cccnc1Cl
InChIInChI=1S/C16H12ClFN2O3/c17-16-13(6-3-9-19-16)20-14(21)10-23-15(22)8-7-11-4-1-2-5-12(11)18/h1-9H,10H2,(H,20,21)/b8-7+
InChIKeyRQKBFKHTYGIDRL-BQYQJAHWSA-N
XLogP3.07
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.73
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 2603694) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1F)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is RQKBFKHTYGIDRL-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H12ClFN2O3/c17-16-13(6-3-9-19-16)20-14(21)10-23-15(22)8-7-11-4-1-2-5-12(11)18/h1-9H,10H2,(H,20,21)/b8-7+.
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 334.73 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2603694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).