4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorobenzoic acid

C23H19FN2O2 — CID 58235325

IUPAC4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorobenzoic acid
SMILESCCc1ccc(C#Cc2c(-c3ccc(C(=O)O)c(F)c3)ccnc2CC)cn1
InChIInChI=1S/C23H19FN2O2/c1-3-17-8-5-15(14-26-17)6-9-19-18(11-12-25-22(19)4-2)16-7-10-20(23(27)28)21(24)13-16/h5,7-8,10-14H,3-4H2,1-2H3,(H,27,28)
InChIKeySHQNDKHDIRROJR-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.51
Rot. Bonds4

About 4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorobenzoic acid

4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorobenzoic acid (PubChem CID 58235325) has the molecular formula C23H19FN2O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorobenzoic acid
PubChem CID58235325
Molecular FormulaC23H19FN2O2
Molecular Weight374.42 g/mol
Exact Mass374.14
IUPAC Name4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorobenzoic acid
SMILESCCc1ccc(C#Cc2c(-c3ccc(C(=O)O)c(F)c3)ccnc2CC)cn1
InChIInChI=1S/C23H19FN2O2/c1-3-17-8-5-15(14-26-17)6-9-19-18(11-12-25-22(19)4-2)16-7-10-20(23(27)28)21(24)13-16/h5,7-8,10-14H,3-4H2,1-2H3,(H,27,28)
InChIKeySHQNDKHDIRROJR-UHFFFAOYSA-N
XLogP4.51
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorobenzoic acid (CID 58235325) is 4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorobenzoic acid is CCc1ccc(C#Cc2c(-c3ccc(C(=O)O)c(F)c3)ccnc2CC)cn1.
What is the InChIKey of 4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorobenzoic acid?
The InChIKey is SHQNDKHDIRROJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2/c1-3-17-8-5-15(14-26-17)6-9-19-18(11-12-25-22(19)4-2)16-7-10-20(23(27)28)21(24)13-16/h5,7-8,10-14H,3-4H2,1-2H3,(H,27,28).
What are the key properties of 4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorobenzoic acid?
4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorobenzoic acid has a molecular weight of 374.42 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorobenzoic acid is sourced from PubChem (CID 58235325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).