2-chloro-5-[2-(4-pentylphenyl)ethyl]pyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-(trifluoromethyl)pyridine

C34H38ClF3N2O — CID 88528371

IUPAC2-chloro-5-[2-(4-pentylphenyl)ethyl]pyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-(trifluoromethyl)pyridine
SMILESCCCCCc1ccc(CCc2ccc(Cl)nc2)cc1.CCOc1ccc(CCc2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C18H22ClN.C16H16F3NO/c1-2-3-4-5-15-6-8-16(9-7-15)10-11-17-12-13-18(19)20-14-17;1-2-21-14-8-5-12(6-9-14)3-4-13-7-10-15(20-11-13)16(17,18)19/h6-9,12-14H,2-5,10-11H2,1H3;5-11H,2-4H2,1H3
InChIKeyYEWZSQILLLSMSG-UHFFFAOYSA-N
MW583.14 g/mol
LogP9.54
Rot. Bonds12

About 2-chloro-5-[2-(4-pentylphenyl)ethyl]pyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-(trifluoromethyl)pyridine

2-chloro-5-[2-(4-pentylphenyl)ethyl]pyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-(trifluoromethyl)pyridine (PubChem CID 88528371) has the molecular formula C34H38ClF3N2O and a molecular weight of 583.14 g/mol. Its IUPAC name is 2-chloro-5-[2-(4-pentylphenyl)ethyl]pyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-chloro-5-[2-(4-pentylphenyl)ethyl]pyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-(trifluoromethyl)pyridine
PubChem CID88528371
Molecular FormulaC34H38ClF3N2O
Molecular Weight583.14 g/mol
Exact Mass582.26
IUPAC Name2-chloro-5-[2-(4-pentylphenyl)ethyl]pyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-(trifluoromethyl)pyridine
SMILESCCCCCc1ccc(CCc2ccc(Cl)nc2)cc1.CCOc1ccc(CCc2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C18H22ClN.C16H16F3NO/c1-2-3-4-5-15-6-8-16(9-7-15)10-11-17-12-13-18(19)20-14-17;1-2-21-14-8-5-12(6-9-14)3-4-13-7-10-15(20-11-13)16(17,18)19/h6-9,12-14H,2-5,10-11H2,1H3;5-11H,2-4H2,1H3
InChIKeyYEWZSQILLLSMSG-UHFFFAOYSA-N
XLogP9.54
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.14
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(4-pentylphenyl)ethyl]pyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 2-chloro-5-[2-(4-pentylphenyl)ethyl]pyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-(trifluoromethyl)pyridine (CID 88528371) is 2-chloro-5-[2-(4-pentylphenyl)ethyl]pyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-chloro-5-[2-(4-pentylphenyl)ethyl]pyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 2-chloro-5-[2-(4-pentylphenyl)ethyl]pyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-(trifluoromethyl)pyridine is CCCCCc1ccc(CCc2ccc(Cl)nc2)cc1.CCOc1ccc(CCc2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of 2-chloro-5-[2-(4-pentylphenyl)ethyl]pyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-(trifluoromethyl)pyridine?
The InChIKey is YEWZSQILLLSMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN.C16H16F3NO/c1-2-3-4-5-15-6-8-16(9-7-15)10-11-17-12-13-18(19)20-14-17;1-2-21-14-8-5-12(6-9-14)3-4-13-7-10-15(20-11-13)16(17,18)19/h6-9,12-14H,2-5,10-11H2,1H3;5-11H,2-4H2,1H3.
What are the key properties of 2-chloro-5-[2-(4-pentylphenyl)ethyl]pyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-(trifluoromethyl)pyridine?
2-chloro-5-[2-(4-pentylphenyl)ethyl]pyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-(trifluoromethyl)pyridine has a molecular weight of 583.14 g/mol, XLogP of 9.54, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(4-pentylphenyl)ethyl]pyridine;5-[2-(4-ethoxyphenyl)ethyl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 88528371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).