2-butoxy-5-[4-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]-2,3-difluorophenyl]pyridine

C33H34F3NO2 — CID 89430244

IUPAC2-butoxy-5-[4-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]-2,3-difluorophenyl]pyridine
SMILESCCCCOc1ccc(-c2ccc(CCc3ccc(-c4ccc(OCCCC)c(F)c4)cc3)c(F)c2F)cn1
InChIInChI=1S/C33H34F3NO2/c1-3-5-19-38-30-17-14-26(21-29(30)34)24-10-7-23(8-11-24)9-12-25-13-16-28(33(36)32(25)35)27-15-18-31(37-22-27)39-20-6-4-2/h7-8,10-11,13-18,21-22H,3-6,9,12,19-20H2,1-2H3
InChIKeyHDFWBJRPWQIDEI-UHFFFAOYSA-N
MW533.63 g/mol
LogP8.98
Rot. Bonds13

About 2-butoxy-5-[4-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]-2,3-difluorophenyl]pyridine

2-butoxy-5-[4-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]-2,3-difluorophenyl]pyridine (PubChem CID 89430244) has the molecular formula C33H34F3NO2 and a molecular weight of 533.63 g/mol. Its IUPAC name is 2-butoxy-5-[4-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]-2,3-difluorophenyl]pyridine.

Molecular Properties

Compound Name2-butoxy-5-[4-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]-2,3-difluorophenyl]pyridine
PubChem CID89430244
Molecular FormulaC33H34F3NO2
Molecular Weight533.63 g/mol
Exact Mass533.25
IUPAC Name2-butoxy-5-[4-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]-2,3-difluorophenyl]pyridine
SMILESCCCCOc1ccc(-c2ccc(CCc3ccc(-c4ccc(OCCCC)c(F)c4)cc3)c(F)c2F)cn1
InChIInChI=1S/C33H34F3NO2/c1-3-5-19-38-30-17-14-26(21-29(30)34)24-10-7-23(8-11-24)9-12-25-13-16-28(33(36)32(25)35)27-15-18-31(37-22-27)39-20-6-4-2/h7-8,10-11,13-18,21-22H,3-6,9,12,19-20H2,1-2H3
InChIKeyHDFWBJRPWQIDEI-UHFFFAOYSA-N
XLogP8.98
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butoxy-5-[4-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]-2,3-difluorophenyl]pyridine?
The IUPAC name of 2-butoxy-5-[4-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]-2,3-difluorophenyl]pyridine (CID 89430244) is 2-butoxy-5-[4-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]-2,3-difluorophenyl]pyridine.
What is the SMILES notation for 2-butoxy-5-[4-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]-2,3-difluorophenyl]pyridine?
The canonical SMILES for 2-butoxy-5-[4-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]-2,3-difluorophenyl]pyridine is CCCCOc1ccc(-c2ccc(CCc3ccc(-c4ccc(OCCCC)c(F)c4)cc3)c(F)c2F)cn1.
What is the InChIKey of 2-butoxy-5-[4-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]-2,3-difluorophenyl]pyridine?
The InChIKey is HDFWBJRPWQIDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3NO2/c1-3-5-19-38-30-17-14-26(21-29(30)34)24-10-7-23(8-11-24)9-12-25-13-16-28(33(36)32(25)35)27-15-18-31(37-22-27)39-20-6-4-2/h7-8,10-11,13-18,21-22H,3-6,9,12,19-20H2,1-2H3.
What are the key properties of 2-butoxy-5-[4-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]-2,3-difluorophenyl]pyridine?
2-butoxy-5-[4-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]-2,3-difluorophenyl]pyridine has a molecular weight of 533.63 g/mol, XLogP of 8.98, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-[4-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]-2,3-difluorophenyl]pyridine is sourced from PubChem (CID 89430244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).