5-(4-ethyl-2,3-difluorophenyl)-2-[6-(4-pentylphenyl)oxan-3-yl]pyridine

C29H33F2NO — CID 67968504

IUPAC5-(4-ethyl-2,3-difluorophenyl)-2-[6-(4-pentylphenyl)oxan-3-yl]pyridine
SMILESCCCCCc1ccc(C2CCC(c3ccc(-c4ccc(CC)c(F)c4F)cn3)CO2)cc1
InChIInChI=1S/C29H33F2NO/c1-3-5-6-7-20-8-10-22(11-9-20)27-17-14-24(19-33-27)26-16-13-23(18-32-26)25-15-12-21(4-2)28(30)29(25)31/h8-13,15-16,18,24,27H,3-7,14,17,19H2,1-2H3
InChIKeyVBGHNFQMLSFIHF-UHFFFAOYSA-N
MW449.59 g/mol
LogP7.96
Rot. Bonds8

About 5-(4-ethyl-2,3-difluorophenyl)-2-[6-(4-pentylphenyl)oxan-3-yl]pyridine

5-(4-ethyl-2,3-difluorophenyl)-2-[6-(4-pentylphenyl)oxan-3-yl]pyridine (PubChem CID 67968504) has the molecular formula C29H33F2NO and a molecular weight of 449.59 g/mol. Its IUPAC name is 5-(4-ethyl-2,3-difluorophenyl)-2-[6-(4-pentylphenyl)oxan-3-yl]pyridine.

Molecular Properties

Compound Name5-(4-ethyl-2,3-difluorophenyl)-2-[6-(4-pentylphenyl)oxan-3-yl]pyridine
PubChem CID67968504
Molecular FormulaC29H33F2NO
Molecular Weight449.59 g/mol
Exact Mass449.25
IUPAC Name5-(4-ethyl-2,3-difluorophenyl)-2-[6-(4-pentylphenyl)oxan-3-yl]pyridine
SMILESCCCCCc1ccc(C2CCC(c3ccc(-c4ccc(CC)c(F)c4F)cn3)CO2)cc1
InChIInChI=1S/C29H33F2NO/c1-3-5-6-7-20-8-10-22(11-9-20)27-17-14-24(19-33-27)26-16-13-23(18-32-26)25-15-12-21(4-2)28(30)29(25)31/h8-13,15-16,18,24,27H,3-7,14,17,19H2,1-2H3
InChIKeyVBGHNFQMLSFIHF-UHFFFAOYSA-N
XLogP7.96
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 57.96
H-Bond Donors ≤ 50
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 5-(4-ethyl-2,3-difluorophenyl)-2-[6-(4-pentylphenyl)oxan-3-yl]pyridine?
The IUPAC name of 5-(4-ethyl-2,3-difluorophenyl)-2-[6-(4-pentylphenyl)oxan-3-yl]pyridine (CID 67968504) is 5-(4-ethyl-2,3-difluorophenyl)-2-[6-(4-pentylphenyl)oxan-3-yl]pyridine.
What is the SMILES notation for 5-(4-ethyl-2,3-difluorophenyl)-2-[6-(4-pentylphenyl)oxan-3-yl]pyridine?
The canonical SMILES for 5-(4-ethyl-2,3-difluorophenyl)-2-[6-(4-pentylphenyl)oxan-3-yl]pyridine is CCCCCc1ccc(C2CCC(c3ccc(-c4ccc(CC)c(F)c4F)cn3)CO2)cc1.
What is the InChIKey of 5-(4-ethyl-2,3-difluorophenyl)-2-[6-(4-pentylphenyl)oxan-3-yl]pyridine?
The InChIKey is VBGHNFQMLSFIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2NO/c1-3-5-6-7-20-8-10-22(11-9-20)27-17-14-24(19-33-27)26-16-13-23(18-32-26)25-15-12-21(4-2)28(30)29(25)31/h8-13,15-16,18,24,27H,3-7,14,17,19H2,1-2H3.
What are the key properties of 5-(4-ethyl-2,3-difluorophenyl)-2-[6-(4-pentylphenyl)oxan-3-yl]pyridine?
5-(4-ethyl-2,3-difluorophenyl)-2-[6-(4-pentylphenyl)oxan-3-yl]pyridine has a molecular weight of 449.59 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethyl-2,3-difluorophenyl)-2-[6-(4-pentylphenyl)oxan-3-yl]pyridine is sourced from PubChem (CID 67968504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).