5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-2-[(E)-pent-1-enyl]pyridine

C30H23F6NO — CID 20621839

IUPAC5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-2-[(E)-pent-1-enyl]pyridine
SMILESCCC/C=C/c1ccc(-c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)c(F)c2F)cn1
InChIInChI=1S/C30H23F6NO/c1-3-5-6-7-18-9-8-17(16-37-18)19-10-11-20(26(32)25(19)31)21-12-13-22(28(34)27(21)33)23-14-15-24(38-4-2)30(36)29(23)35/h6-16H,3-5H2,1-2H3/b7-6+
InChIKeyYAHOLLURXAOBNV-VOTSOKGWSA-N
MW527.51 g/mol
LogP9.13
Rot. Bonds8

About 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-2-[(E)-pent-1-enyl]pyridine

5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-2-[(E)-pent-1-enyl]pyridine (PubChem CID 20621839) has the molecular formula C30H23F6NO and a molecular weight of 527.51 g/mol. Its IUPAC name is 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-2-[(E)-pent-1-enyl]pyridine.

Molecular Properties

Compound Name5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-2-[(E)-pent-1-enyl]pyridine
PubChem CID20621839
Molecular FormulaC30H23F6NO
Molecular Weight527.51 g/mol
Exact Mass527.17
IUPAC Name5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-2-[(E)-pent-1-enyl]pyridine
SMILESCCC/C=C/c1ccc(-c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)c(F)c2F)cn1
InChIInChI=1S/C30H23F6NO/c1-3-5-6-7-18-9-8-17(16-37-18)19-10-11-20(26(32)25(19)31)21-12-13-22(28(34)27(21)33)23-14-15-24(38-4-2)30(36)29(23)35/h6-16H,3-5H2,1-2H3/b7-6+
InChIKeyYAHOLLURXAOBNV-VOTSOKGWSA-N
XLogP9.13
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Bisacodyl
CID 2391
3-(6-Methoxynaphthalen-2-yl)-4-methylpyridine
CID 25034430
3-(6-Methoxynaphthalen-2-yl)pyridine
CID 11506923
3-(6-Ethoxynaphthalen-2-yl)pyridine
CID 11557864
6-(3-Fluoro-4-methoxyphenyl)-1-(pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 25033731
US10155760, Example 126
CID 118419759
US10155760, Example 45
CID 118419778
US10155760, Example 37
CID 118420200
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 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-2-[(E)-pent-1-enyl]pyridine?
The IUPAC name of 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-2-[(E)-pent-1-enyl]pyridine (CID 20621839) is 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-2-[(E)-pent-1-enyl]pyridine.
What is the SMILES notation for 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-2-[(E)-pent-1-enyl]pyridine?
The canonical SMILES for 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-2-[(E)-pent-1-enyl]pyridine is CCC/C=C/c1ccc(-c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)c(F)c2F)cn1.
What is the InChIKey of 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-2-[(E)-pent-1-enyl]pyridine?
The InChIKey is YAHOLLURXAOBNV-VOTSOKGWSA-N. The full InChI is InChI=1S/C30H23F6NO/c1-3-5-6-7-18-9-8-17(16-37-18)19-10-11-20(26(32)25(19)31)21-12-13-22(28(34)27(21)33)23-14-15-24(38-4-2)30(36)29(23)35/h6-16H,3-5H2,1-2H3/b7-6+.
What are the key properties of 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-2-[(E)-pent-1-enyl]pyridine?
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-2-[(E)-pent-1-enyl]pyridine has a molecular weight of 527.51 g/mol, XLogP of 9.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-2-[(E)-pent-1-enyl]pyridine is sourced from PubChem (CID 20621839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).