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

C17H15ClN2O4 — CID 2096398

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C17H15ClN2O4/c1-23-14-4-2-3-12(9-14)5-8-17(22)24-11-16(21)20-15-7-6-13(18)10-19-15/h2-10H,11H2,1H3,(H,19,20,21)/b8-5+
InChIKeyHKHJDRLUNHFLSB-VMPITWQZSA-N
MW346.77 g/mol
LogP2.94
Rot. Bonds6

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

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 2096398) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID2096398
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C17H15ClN2O4/c1-23-14-4-2-3-12(9-14)5-8-17(22)24-11-16(21)20-15-7-6-13(18)10-19-15/h2-10H,11H2,1H3,(H,19,20,21)/b8-5+
InChIKeyHKHJDRLUNHFLSB-VMPITWQZSA-N
XLogP2.94
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 2096398) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is HKHJDRLUNHFLSB-VMPITWQZSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c1-23-14-4-2-3-12(9-14)5-8-17(22)24-11-16(21)20-15-7-6-13(18)10-19-15/h2-10H,11H2,1H3,(H,19,20,21)/b8-5+.
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 346.77 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2096398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).