[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

C16H13ClN2O3 — CID 24981250

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H13ClN2O3/c17-13-7-8-14(18-10-13)19-15(20)11-22-16(21)9-6-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,19,20)/b9-6+
InChIKeyXMTUJTUFNRJWPW-RMKNXTFCSA-N
MW316.74 g/mol
LogP2.93
Rot. Bonds5

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 24981250) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID24981250
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)Nc1ccc(Cl)cn1
InChIInChI=1S/C16H13ClN2O3/c17-13-7-8-14(18-10-13)19-15(20)11-22-16(21)9-6-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,19,20)/b9-6+
InChIKeyXMTUJTUFNRJWPW-RMKNXTFCSA-N
XLogP2.93
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.93
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] cyclobutanecarboxylate
CID 2084415
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2102827
(E)-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] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4656575
[1-[(5-Chloropyridin-2-yl)amino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 4785222
[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

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 24981250) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is XMTUJTUFNRJWPW-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c17-13-7-8-14(18-10-13)19-15(20)11-22-16(21)9-6-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,19,20)/b9-6+.
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 316.74 g/mol, XLogP of 2.93, 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-phenylprop-2-enoate is sourced from PubChem (CID 24981250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).