[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C16H12ClFN2O3 — CID 2129023

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H12ClFN2O3/c17-12-4-7-14(19-9-12)20-15(21)10-23-16(22)8-3-11-1-5-13(18)6-2-11/h1-9H,10H2,(H,19,20,21)/b8-3+
InChIKeyOILHJPLTNNAVKQ-FPYGCLRLSA-N
MW334.73 g/mol
LogP3.07
Rot. Bonds5

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 2129023) has the molecular formula C16H12ClFN2O3 and a molecular weight of 334.73 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID2129023
Molecular FormulaC16H12ClFN2O3
Molecular Weight334.73 g/mol
Exact Mass334.05
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H12ClFN2O3/c17-12-4-7-14(19-9-12)20-15(21)10-23-16(22)8-3-11-1-5-13(18)6-2-11/h1-9H,10H2,(H,19,20,21)/b8-3+
InChIKeyOILHJPLTNNAVKQ-FPYGCLRLSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2554738
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2102827
(2E)-N-(5-chloropyridin-2-yl)-2-methyl-3-phenylprop-2-enamide
CID 2190627
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2448175
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 3-acetamidobenzoate
CID 2636191
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 2-phenylacetate
CID 2477493
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 4855756
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 2520095
N-(5-chloro-2-pyridinyl)-3-phenylacrylamide
CID 691131
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2084275
[2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2377530
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2433052

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 2129023) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is OILHJPLTNNAVKQ-FPYGCLRLSA-N. The full InChI is InChI=1S/C16H12ClFN2O3/c17-12-4-7-14(19-9-12)20-15(21)10-23-16(22)8-3-11-1-5-13(18)6-2-11/h1-9H,10H2,(H,19,20,21)/b8-3+.
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-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-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2129023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).