4-fluoro-2-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-6-phenoxypyridine

C27H26FNO2 — CID 88645033

IUPAC4-fluoro-2-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-6-phenoxypyridine
SMILESC#CC(C)(CCCc1cc(F)cc(Oc2ccccc2)n1)c1ccc(OCC=C)cc1
InChIInChI=1S/C27H26FNO2/c1-4-18-30-24-15-13-21(14-16-24)27(3,5-2)17-9-10-23-19-22(28)20-26(29-23)31-25-11-7-6-8-12-25/h2,4,6-8,11-16,19-20H,1,9-10,17-18H2,3H3
InChIKeySVOZZASUUGOFLQ-UHFFFAOYSA-N
MW415.51 g/mol
LogP6.49
Rot. Bonds10

About 4-fluoro-2-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-6-phenoxypyridine

4-fluoro-2-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-6-phenoxypyridine (PubChem CID 88645033) has the molecular formula C27H26FNO2 and a molecular weight of 415.51 g/mol. Its IUPAC name is 4-fluoro-2-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-6-phenoxypyridine.

Molecular Properties

Compound Name4-fluoro-2-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-6-phenoxypyridine
PubChem CID88645033
Molecular FormulaC27H26FNO2
Molecular Weight415.51 g/mol
Exact Mass415.19
IUPAC Name4-fluoro-2-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-6-phenoxypyridine
SMILESC#CC(C)(CCCc1cc(F)cc(Oc2ccccc2)n1)c1ccc(OCC=C)cc1
InChIInChI=1S/C27H26FNO2/c1-4-18-30-24-15-13-21(14-16-24)27(3,5-2)17-9-10-23-19-22(28)20-26(29-23)31-25-11-7-6-8-12-25/h2,4,6-8,11-16,19-20H,1,9-10,17-18H2,3H3
InChIKeySVOZZASUUGOFLQ-UHFFFAOYSA-N
XLogP6.49
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
CID 14279526
1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene
CID 88646505
2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene
CID 88646017
4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645906
1-(4-fluorophenoxy)-3-[4-(4-fluorophenyl)-4-methylhex-5-ynyl]-2-phenoxybenzene
CID 88646618
1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645740
1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645587
1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene
CID 88645366
4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-enyl]-1-fluoro-2-phenoxybenzene;4-[4-[4-(difluoromethoxy)phenyl]-4-methylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 160807979
1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene
CID 88645976
2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline
CID 88645744
6-(4-prop-2-enoxyphenoxy)pyridine-2-carbonitrile
CID 133392727

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-6-phenoxypyridine?
The IUPAC name of 4-fluoro-2-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-6-phenoxypyridine (CID 88645033) is 4-fluoro-2-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-6-phenoxypyridine.
What is the SMILES notation for 4-fluoro-2-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-6-phenoxypyridine?
The canonical SMILES for 4-fluoro-2-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-6-phenoxypyridine is C#CC(C)(CCCc1cc(F)cc(Oc2ccccc2)n1)c1ccc(OCC=C)cc1.
What is the InChIKey of 4-fluoro-2-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-6-phenoxypyridine?
The InChIKey is SVOZZASUUGOFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO2/c1-4-18-30-24-15-13-21(14-16-24)27(3,5-2)17-9-10-23-19-22(28)20-26(29-23)31-25-11-7-6-8-12-25/h2,4,6-8,11-16,19-20H,1,9-10,17-18H2,3H3.
What are the key properties of 4-fluoro-2-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-6-phenoxypyridine?
4-fluoro-2-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-6-phenoxypyridine has a molecular weight of 415.51 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-6-phenoxypyridine is sourced from PubChem (CID 88645033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).