[5-(4-chlorophenyl)-2-pyridinyl] prop-2-ynoate

C14H8ClNO2 — CID 87586477

IUPAC[5-(4-chlorophenyl)-2-pyridinyl] prop-2-ynoate
SMILESC#CC(=O)Oc1ccc(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C14H8ClNO2/c1-2-14(17)18-13-8-5-11(9-16-13)10-3-6-12(15)7-4-10/h1,3-9H
InChIKeyPNZMEWBDBMFPKY-UHFFFAOYSA-N
MW257.68 g/mol
LogP2.94
Rot. Bonds2

About [5-(4-chlorophenyl)-2-pyridinyl] prop-2-ynoate

[5-(4-chlorophenyl)-2-pyridinyl] prop-2-ynoate (PubChem CID 87586477) has the molecular formula C14H8ClNO2 and a molecular weight of 257.68 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-2-pyridinyl] prop-2-ynoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-2-pyridinyl] prop-2-ynoate
PubChem CID87586477
Molecular FormulaC14H8ClNO2
Molecular Weight257.68 g/mol
Exact Mass257.02
IUPAC Name[5-(4-chlorophenyl)-2-pyridinyl] prop-2-ynoate
SMILESC#CC(=O)Oc1ccc(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C14H8ClNO2/c1-2-14(17)18-13-8-5-11(9-16-13)10-3-6-12(15)7-4-10/h1,3-9H
InChIKeyPNZMEWBDBMFPKY-UHFFFAOYSA-N
XLogP2.94
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-2-pyridinyl] prop-2-ynoate?
The IUPAC name of [5-(4-chlorophenyl)-2-pyridinyl] prop-2-ynoate (CID 87586477) is [5-(4-chlorophenyl)-2-pyridinyl] prop-2-ynoate.
What is the SMILES notation for [5-(4-chlorophenyl)-2-pyridinyl] prop-2-ynoate?
The canonical SMILES for [5-(4-chlorophenyl)-2-pyridinyl] prop-2-ynoate is C#CC(=O)Oc1ccc(-c2ccc(Cl)cc2)cn1.
What is the InChIKey of [5-(4-chlorophenyl)-2-pyridinyl] prop-2-ynoate?
The InChIKey is PNZMEWBDBMFPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO2/c1-2-14(17)18-13-8-5-11(9-16-13)10-3-6-12(15)7-4-10/h1,3-9H.
What are the key properties of [5-(4-chlorophenyl)-2-pyridinyl] prop-2-ynoate?
[5-(4-chlorophenyl)-2-pyridinyl] prop-2-ynoate has a molecular weight of 257.68 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-2-pyridinyl] prop-2-ynoate is sourced from PubChem (CID 87586477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).