[4-[5-chloro-4-(4-fluorophenyl)-2-pyridinyl]phenyl] 2,2-dimethylpropanoate

C22H19ClFNO2 — CID 102444235

IUPAC[4-[5-chloro-4-(4-fluorophenyl)-2-pyridinyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(-c2cc(-c3ccc(F)cc3)c(Cl)cn2)cc1
InChIInChI=1S/C22H19ClFNO2/c1-22(2,3)21(26)27-17-10-6-15(7-11-17)20-12-18(19(23)13-25-20)14-4-8-16(24)9-5-14/h4-13H,1-3H3
InChIKeyHDSCDSYWEBPXOH-UHFFFAOYSA-N
MW383.85 g/mol
LogP6.16
Rot. Bonds3

About [4-[5-chloro-4-(4-fluorophenyl)-2-pyridinyl]phenyl] 2,2-dimethylpropanoate

[4-[5-chloro-4-(4-fluorophenyl)-2-pyridinyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 102444235) has the molecular formula C22H19ClFNO2 and a molecular weight of 383.85 g/mol. Its IUPAC name is [4-[5-chloro-4-(4-fluorophenyl)-2-pyridinyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[5-chloro-4-(4-fluorophenyl)-2-pyridinyl]phenyl] 2,2-dimethylpropanoate
PubChem CID102444235
Molecular FormulaC22H19ClFNO2
Molecular Weight383.85 g/mol
Exact Mass383.11
IUPAC Name[4-[5-chloro-4-(4-fluorophenyl)-2-pyridinyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(-c2cc(-c3ccc(F)cc3)c(Cl)cn2)cc1
InChIInChI=1S/C22H19ClFNO2/c1-22(2,3)21(26)27-17-10-6-15(7-11-17)20-12-18(19(23)13-25-20)14-4-8-16(24)9-5-14/h4-13H,1-3H3
InChIKeyHDSCDSYWEBPXOH-UHFFFAOYSA-N
XLogP6.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.85
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-4-(4-fluorophenyl)-2-pyridinyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[5-chloro-4-(4-fluorophenyl)-2-pyridinyl]phenyl] 2,2-dimethylpropanoate (CID 102444235) is [4-[5-chloro-4-(4-fluorophenyl)-2-pyridinyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[5-chloro-4-(4-fluorophenyl)-2-pyridinyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[5-chloro-4-(4-fluorophenyl)-2-pyridinyl]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(-c2cc(-c3ccc(F)cc3)c(Cl)cn2)cc1.
What is the InChIKey of [4-[5-chloro-4-(4-fluorophenyl)-2-pyridinyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is HDSCDSYWEBPXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO2/c1-22(2,3)21(26)27-17-10-6-15(7-11-17)20-12-18(19(23)13-25-20)14-4-8-16(24)9-5-14/h4-13H,1-3H3.
What are the key properties of [4-[5-chloro-4-(4-fluorophenyl)-2-pyridinyl]phenyl] 2,2-dimethylpropanoate?
[4-[5-chloro-4-(4-fluorophenyl)-2-pyridinyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 383.85 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-4-(4-fluorophenyl)-2-pyridinyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102444235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).