2,6-difluoro-4-[4-(5-heptyl-2-pyridinyl)phenyl]benzoic acid

C25H25F2NO2 — CID 18795244

IUPAC2,6-difluoro-4-[4-(5-heptyl-2-pyridinyl)phenyl]benzoic acid
SMILESCCCCCCCc1ccc(-c2ccc(-c3cc(F)c(C(=O)O)c(F)c3)cc2)nc1
InChIInChI=1S/C25H25F2NO2/c1-2-3-4-5-6-7-17-8-13-23(28-16-17)19-11-9-18(10-12-19)20-14-21(26)24(25(29)30)22(27)15-20/h8-16H,2-7H2,1H3,(H,29,30)
InChIKeyJWNXPYXPAMTXNI-UHFFFAOYSA-N
MW409.48 g/mol
LogP6.90
Rot. Bonds9

About 2,6-difluoro-4-[4-(5-heptyl-2-pyridinyl)phenyl]benzoic acid

2,6-difluoro-4-[4-(5-heptyl-2-pyridinyl)phenyl]benzoic acid (PubChem CID 18795244) has the molecular formula C25H25F2NO2 and a molecular weight of 409.48 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-(5-heptyl-2-pyridinyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[4-(5-heptyl-2-pyridinyl)phenyl]benzoic acid
PubChem CID18795244
Molecular FormulaC25H25F2NO2
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name2,6-difluoro-4-[4-(5-heptyl-2-pyridinyl)phenyl]benzoic acid
SMILESCCCCCCCc1ccc(-c2ccc(-c3cc(F)c(C(=O)O)c(F)c3)cc2)nc1
InChIInChI=1S/C25H25F2NO2/c1-2-3-4-5-6-7-17-8-13-23(28-16-17)19-11-9-18(10-12-19)20-14-21(26)24(25(29)30)22(27)15-20/h8-16H,2-7H2,1H3,(H,29,30)
InChIKeyJWNXPYXPAMTXNI-UHFFFAOYSA-N
XLogP6.90
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-(5-heptyl-2-pyridinyl)phenyl]benzoic acid?
The IUPAC name of 2,6-difluoro-4-[4-(5-heptyl-2-pyridinyl)phenyl]benzoic acid (CID 18795244) is 2,6-difluoro-4-[4-(5-heptyl-2-pyridinyl)phenyl]benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-[4-(5-heptyl-2-pyridinyl)phenyl]benzoic acid?
The canonical SMILES for 2,6-difluoro-4-[4-(5-heptyl-2-pyridinyl)phenyl]benzoic acid is CCCCCCCc1ccc(-c2ccc(-c3cc(F)c(C(=O)O)c(F)c3)cc2)nc1.
What is the InChIKey of 2,6-difluoro-4-[4-(5-heptyl-2-pyridinyl)phenyl]benzoic acid?
The InChIKey is JWNXPYXPAMTXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO2/c1-2-3-4-5-6-7-17-8-13-23(28-16-17)19-11-9-18(10-12-19)20-14-21(26)24(25(29)30)22(27)15-20/h8-16H,2-7H2,1H3,(H,29,30).
What are the key properties of 2,6-difluoro-4-[4-(5-heptyl-2-pyridinyl)phenyl]benzoic acid?
2,6-difluoro-4-[4-(5-heptyl-2-pyridinyl)phenyl]benzoic acid has a molecular weight of 409.48 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-(5-heptyl-2-pyridinyl)phenyl]benzoic acid is sourced from PubChem (CID 18795244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).