2-(3-chlorophenyl)-5-(3-fluoro-2-pyridinyl)pent-4-ynoic acid

C16H11ClFNO2 — CID 70925854

IUPAC2-(3-chlorophenyl)-5-(3-fluoro-2-pyridinyl)pent-4-ynoic acid
SMILESO=C(O)C(CC#Cc1ncccc1F)c1cccc(Cl)c1
InChIInChI=1S/C16H11ClFNO2/c17-12-5-1-4-11(10-12)13(16(20)21)6-2-8-15-14(18)7-3-9-19-15/h1,3-5,7,9-10,13H,6H2,(H,20,21)
InChIKeyLIOBWGWTCQOUNB-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.48
Rot. Bonds3

About 2-(3-chlorophenyl)-5-(3-fluoro-2-pyridinyl)pent-4-ynoic acid

2-(3-chlorophenyl)-5-(3-fluoro-2-pyridinyl)pent-4-ynoic acid (PubChem CID 70925854) has the molecular formula C16H11ClFNO2 and a molecular weight of 303.72 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-(3-fluoro-2-pyridinyl)pent-4-ynoic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-(3-fluoro-2-pyridinyl)pent-4-ynoic acid
PubChem CID70925854
Molecular FormulaC16H11ClFNO2
Molecular Weight303.72 g/mol
Exact Mass303.05
IUPAC Name2-(3-chlorophenyl)-5-(3-fluoro-2-pyridinyl)pent-4-ynoic acid
SMILESO=C(O)C(CC#Cc1ncccc1F)c1cccc(Cl)c1
InChIInChI=1S/C16H11ClFNO2/c17-12-5-1-4-11(10-12)13(16(20)21)6-2-8-15-14(18)7-3-9-19-15/h1,3-5,7,9-10,13H,6H2,(H,20,21)
InChIKeyLIOBWGWTCQOUNB-UHFFFAOYSA-N
XLogP3.48
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-[4-[2-(2-Fluoro-5-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid
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3-[4-[2-(2-Fluoro-3-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid
CID 54757737
3-[4-[2-(2-Chloro-3-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid
CID 54757738
3-[4-[2-(2-Chloro-3-prop-2-enyl-4-pyridinyl)ethynyl]phenyl]propanoic acid
CID 54757739
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CID 54757626

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-(3-fluoro-2-pyridinyl)pent-4-ynoic acid?
The IUPAC name of 2-(3-chlorophenyl)-5-(3-fluoro-2-pyridinyl)pent-4-ynoic acid (CID 70925854) is 2-(3-chlorophenyl)-5-(3-fluoro-2-pyridinyl)pent-4-ynoic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-5-(3-fluoro-2-pyridinyl)pent-4-ynoic acid?
The canonical SMILES for 2-(3-chlorophenyl)-5-(3-fluoro-2-pyridinyl)pent-4-ynoic acid is O=C(O)C(CC#Cc1ncccc1F)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-5-(3-fluoro-2-pyridinyl)pent-4-ynoic acid?
The InChIKey is LIOBWGWTCQOUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO2/c17-12-5-1-4-11(10-12)13(16(20)21)6-2-8-15-14(18)7-3-9-19-15/h1,3-5,7,9-10,13H,6H2,(H,20,21).
What are the key properties of 2-(3-chlorophenyl)-5-(3-fluoro-2-pyridinyl)pent-4-ynoic acid?
2-(3-chlorophenyl)-5-(3-fluoro-2-pyridinyl)pent-4-ynoic acid has a molecular weight of 303.72 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-(3-fluoro-2-pyridinyl)pent-4-ynoic acid is sourced from PubChem (CID 70925854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).