1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene

C28H29FO2 — CID 88645366

IUPAC1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene
SMILESC#CC(C)(CCCc1cccc(Oc2ccc(F)cc2)c1)c1ccc(OC(C)C)cc1
InChIInChI=1S/C28H29FO2/c1-5-28(4,23-11-15-25(16-12-23)30-21(2)3)19-7-9-22-8-6-10-27(20-22)31-26-17-13-24(29)14-18-26/h1,6,8,10-18,20-21H,7,9,19H2,2-4H3
InChIKeyAXTUDCYHJKFDKQ-UHFFFAOYSA-N
MW416.54 g/mol
LogP7.32
Rot. Bonds9

About 1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene

1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene (PubChem CID 88645366) has the molecular formula C28H29FO2 and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene.

Molecular Properties

Compound Name1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene
PubChem CID88645366
Molecular FormulaC28H29FO2
Molecular Weight416.54 g/mol
Exact Mass416.22
IUPAC Name1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene
SMILESC#CC(C)(CCCc1cccc(Oc2ccc(F)cc2)c1)c1ccc(OC(C)C)cc1
InChIInChI=1S/C28H29FO2/c1-5-28(4,23-11-15-25(16-12-23)30-21(2)3)19-7-9-22-8-6-10-27(20-22)31-26-17-13-24(29)14-18-26/h1,6,8,10-18,20-21H,7,9,19H2,2-4H3
InChIKeyAXTUDCYHJKFDKQ-UHFFFAOYSA-N
XLogP7.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-[3-methyl-6-(3-phenoxyphenyl)hex-1-en-3-yl]-4-propan-2-yloxybenzene
CID 70413302
1-(4-fluorophenoxy)-3-[4-(4-fluorophenyl)-4-methylhex-5-ynyl]-2-phenoxybenzene
CID 88646618
1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269835
1-fluoro-4-[3-[4-methyl-4-(3-methylphenyl)pentyl]phenoxy]benzene
CID 21269746
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-fluoro-4-[3-(6-phenylhexyl)phenoxy]benzene
CID 58531395
1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene
CID 88645976
1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
CID 14279526
1-fluoro-4-(3-propylphenoxy)benzene
CID 54416846
2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene
CID 88645439

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene?
The IUPAC name of 1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene (CID 88645366) is 1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene.
What is the SMILES notation for 1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene?
The canonical SMILES for 1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene is C#CC(C)(CCCc1cccc(Oc2ccc(F)cc2)c1)c1ccc(OC(C)C)cc1.
What is the InChIKey of 1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene?
The InChIKey is AXTUDCYHJKFDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FO2/c1-5-28(4,23-11-15-25(16-12-23)30-21(2)3)19-7-9-22-8-6-10-27(20-22)31-26-17-13-24(29)14-18-26/h1,6,8,10-18,20-21H,7,9,19H2,2-4H3.
What are the key properties of 1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene?
1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene has a molecular weight of 416.54 g/mol, XLogP of 7.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene is sourced from PubChem (CID 88645366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).