2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]pyridine

C29H22F5NO — CID 20621812

IUPAC2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]pyridine
SMILESC=CCCc1ccc(-c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)cc2F)cn1
InChIInChI=1S/C29H22F5NO/c1-3-5-6-19-9-7-18(16-35-19)20-10-8-17(15-24(20)30)21-11-12-22(27(32)26(21)31)23-13-14-25(36-4-2)29(34)28(23)33/h3,7-16H,1,4-6H2,2H3
InChIKeyBUAWGDCAXPVTNK-UHFFFAOYSA-N
MW495.49 g/mol
LogP8.30
Rot. Bonds8

About 2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]pyridine

2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]pyridine (PubChem CID 20621812) has the molecular formula C29H22F5NO and a molecular weight of 495.49 g/mol. Its IUPAC name is 2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]pyridine.

Molecular Properties

Compound Name2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]pyridine
PubChem CID20621812
Molecular FormulaC29H22F5NO
Molecular Weight495.49 g/mol
Exact Mass495.16
IUPAC Name2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]pyridine
SMILESC=CCCc1ccc(-c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)cc2F)cn1
InChIInChI=1S/C29H22F5NO/c1-3-5-6-19-9-7-18(16-35-19)20-10-8-17(15-24(20)30)21-11-12-22(27(32)26(21)31)23-13-14-25(36-4-2)29(34)28(23)33/h3,7-16H,1,4-6H2,2H3
InChIKeyBUAWGDCAXPVTNK-UHFFFAOYSA-N
XLogP8.30
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-(6-Ethoxynaphthalen-2-yl)pyridine
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6-(3-Fluoro-4-methoxyphenyl)-1-(pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-ol
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US10155760, Example 126
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US10155760, Example 37
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US10155760, Example 43
CID 118420203
US10155760, Example 50
CID 118429668
US10155760, Example 44
CID 118429748
US10155760, Example 35
CID 118429827

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]pyridine?
The IUPAC name of 2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]pyridine (CID 20621812) is 2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]pyridine.
What is the SMILES notation for 2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]pyridine?
The canonical SMILES for 2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]pyridine is C=CCCc1ccc(-c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)cc2F)cn1.
What is the InChIKey of 2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]pyridine?
The InChIKey is BUAWGDCAXPVTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F5NO/c1-3-5-6-19-9-7-18(16-35-19)20-10-8-17(15-24(20)30)21-11-12-22(27(32)26(21)31)23-13-14-25(36-4-2)29(34)28(23)33/h3,7-16H,1,4-6H2,2H3.
What are the key properties of 2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]pyridine?
2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]pyridine has a molecular weight of 495.49 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-fluorophenyl]pyridine is sourced from PubChem (CID 20621812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).