2-[[4-[3-fluoro-4-[3-fluoro-4-(6-methoxyhexoxy)phenyl]phenyl]phenyl]methoxy]-5-prop-2-enylpyridine

C34H35F2NO3 — CID 59498964

IUPAC2-[[4-[3-fluoro-4-[3-fluoro-4-(6-methoxyhexoxy)phenyl]phenyl]phenyl]methoxy]-5-prop-2-enylpyridine
SMILESC=CCc1ccc(OCc2ccc(-c3ccc(-c4ccc(OCCCCCCOC)c(F)c4)c(F)c3)cc2)nc1
InChIInChI=1S/C34H35F2NO3/c1-3-8-25-11-18-34(37-23-25)40-24-26-9-12-27(13-10-26)28-14-16-30(31(35)21-28)29-15-17-33(32(36)22-29)39-20-7-5-4-6-19-38-2/h3,9-18,21-23H,1,4-8,19-20,24H2,2H3
InChIKeyACVBWZUIMNPBBW-UHFFFAOYSA-N
MW543.65 g/mol
LogP8.59
Rot. Bonds15

About 2-[[4-[3-fluoro-4-[3-fluoro-4-(6-methoxyhexoxy)phenyl]phenyl]phenyl]methoxy]-5-prop-2-enylpyridine

2-[[4-[3-fluoro-4-[3-fluoro-4-(6-methoxyhexoxy)phenyl]phenyl]phenyl]methoxy]-5-prop-2-enylpyridine (PubChem CID 59498964) has the molecular formula C34H35F2NO3 and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-[[4-[3-fluoro-4-[3-fluoro-4-(6-methoxyhexoxy)phenyl]phenyl]phenyl]methoxy]-5-prop-2-enylpyridine.

Molecular Properties

Compound Name2-[[4-[3-fluoro-4-[3-fluoro-4-(6-methoxyhexoxy)phenyl]phenyl]phenyl]methoxy]-5-prop-2-enylpyridine
PubChem CID59498964
Molecular FormulaC34H35F2NO3
Molecular Weight543.65 g/mol
Exact Mass543.26
IUPAC Name2-[[4-[3-fluoro-4-[3-fluoro-4-(6-methoxyhexoxy)phenyl]phenyl]phenyl]methoxy]-5-prop-2-enylpyridine
SMILESC=CCc1ccc(OCc2ccc(-c3ccc(-c4ccc(OCCCCCCOC)c(F)c4)c(F)c3)cc2)nc1
InChIInChI=1S/C34H35F2NO3/c1-3-8-25-11-18-34(37-23-25)40-24-26-9-12-27(13-10-26)28-14-16-30(31(35)21-28)29-15-17-33(32(36)22-29)39-20-7-5-4-6-19-38-2/h3,9-18,21-23H,1,4-8,19-20,24H2,2H3
InChIKeyACVBWZUIMNPBBW-UHFFFAOYSA-N
XLogP8.59
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-fluoro-4-[3-fluoro-4-(6-methoxyhexoxy)phenyl]phenyl]phenyl]methoxy]-5-prop-2-enylpyridine?
The IUPAC name of 2-[[4-[3-fluoro-4-[3-fluoro-4-(6-methoxyhexoxy)phenyl]phenyl]phenyl]methoxy]-5-prop-2-enylpyridine (CID 59498964) is 2-[[4-[3-fluoro-4-[3-fluoro-4-(6-methoxyhexoxy)phenyl]phenyl]phenyl]methoxy]-5-prop-2-enylpyridine.
What is the SMILES notation for 2-[[4-[3-fluoro-4-[3-fluoro-4-(6-methoxyhexoxy)phenyl]phenyl]phenyl]methoxy]-5-prop-2-enylpyridine?
The canonical SMILES for 2-[[4-[3-fluoro-4-[3-fluoro-4-(6-methoxyhexoxy)phenyl]phenyl]phenyl]methoxy]-5-prop-2-enylpyridine is C=CCc1ccc(OCc2ccc(-c3ccc(-c4ccc(OCCCCCCOC)c(F)c4)c(F)c3)cc2)nc1.
What is the InChIKey of 2-[[4-[3-fluoro-4-[3-fluoro-4-(6-methoxyhexoxy)phenyl]phenyl]phenyl]methoxy]-5-prop-2-enylpyridine?
The InChIKey is ACVBWZUIMNPBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2NO3/c1-3-8-25-11-18-34(37-23-25)40-24-26-9-12-27(13-10-26)28-14-16-30(31(35)21-28)29-15-17-33(32(36)22-29)39-20-7-5-4-6-19-38-2/h3,9-18,21-23H,1,4-8,19-20,24H2,2H3.
What are the key properties of 2-[[4-[3-fluoro-4-[3-fluoro-4-(6-methoxyhexoxy)phenyl]phenyl]phenyl]methoxy]-5-prop-2-enylpyridine?
2-[[4-[3-fluoro-4-[3-fluoro-4-(6-methoxyhexoxy)phenyl]phenyl]phenyl]methoxy]-5-prop-2-enylpyridine has a molecular weight of 543.65 g/mol, XLogP of 8.59, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-fluoro-4-[3-fluoro-4-(6-methoxyhexoxy)phenyl]phenyl]phenyl]methoxy]-5-prop-2-enylpyridine is sourced from PubChem (CID 59498964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).