1-(4-fluorophenoxy)-3-[4-(4-fluorophenyl)-4-methylhex-5-ynyl]-2-phenoxybenzene

C31H26F2O2 — CID 88646618

IUPAC1-(4-fluorophenoxy)-3-[4-(4-fluorophenyl)-4-methylhex-5-ynyl]-2-phenoxybenzene
SMILESC#CC(C)(CCCc1cccc(Oc2ccc(F)cc2)c1Oc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C31H26F2O2/c1-3-31(2,24-14-16-25(32)17-15-24)22-8-10-23-9-7-13-29(34-28-20-18-26(33)19-21-28)30(23)35-27-11-5-4-6-12-27/h1,4-7,9,11-21H,8,10,22H2,2H3
InChIKeyXGAKGRPSAJXTJK-UHFFFAOYSA-N
MW468.54 g/mol
LogP8.46
Rot. Bonds9

About 1-(4-fluorophenoxy)-3-[4-(4-fluorophenyl)-4-methylhex-5-ynyl]-2-phenoxybenzene

1-(4-fluorophenoxy)-3-[4-(4-fluorophenyl)-4-methylhex-5-ynyl]-2-phenoxybenzene (PubChem CID 88646618) has the molecular formula C31H26F2O2 and a molecular weight of 468.54 g/mol. Its IUPAC name is 1-(4-fluorophenoxy)-3-[4-(4-fluorophenyl)-4-methylhex-5-ynyl]-2-phenoxybenzene.

Molecular Properties

Compound Name1-(4-fluorophenoxy)-3-[4-(4-fluorophenyl)-4-methylhex-5-ynyl]-2-phenoxybenzene
PubChem CID88646618
Molecular FormulaC31H26F2O2
Molecular Weight468.54 g/mol
Exact Mass468.19
IUPAC Name1-(4-fluorophenoxy)-3-[4-(4-fluorophenyl)-4-methylhex-5-ynyl]-2-phenoxybenzene
SMILESC#CC(C)(CCCc1cccc(Oc2ccc(F)cc2)c1Oc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C31H26F2O2/c1-3-31(2,24-14-16-25(32)17-15-24)22-8-10-23-9-7-13-29(34-28-20-18-26(33)19-21-28)30(23)35-27-11-5-4-6-12-27/h1,4-7,9,11-21H,8,10,22H2,2H3
InChIKeyXGAKGRPSAJXTJK-UHFFFAOYSA-N
XLogP8.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 58.46
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-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene
CID 88645366
2-fluoro-1-(4-fluorophenoxy)-3-(4-methyl-4-phenylpentyl)benzene
CID 21269863
1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
CID 14279526
1,2-diphenoxy-3-propylbenzene
CID 18381159
4-fluoro-2-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-6-phenoxypyridine
CID 88645033
2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene
CID 88645439
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-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645587
1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene
CID 88645976
1-(3,3-dimethylbutyl)-2-phenoxybenzene
CID 158619324
1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene
CID 88646505

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenoxy)-3-[4-(4-fluorophenyl)-4-methylhex-5-ynyl]-2-phenoxybenzene?
The IUPAC name of 1-(4-fluorophenoxy)-3-[4-(4-fluorophenyl)-4-methylhex-5-ynyl]-2-phenoxybenzene (CID 88646618) is 1-(4-fluorophenoxy)-3-[4-(4-fluorophenyl)-4-methylhex-5-ynyl]-2-phenoxybenzene.
What is the SMILES notation for 1-(4-fluorophenoxy)-3-[4-(4-fluorophenyl)-4-methylhex-5-ynyl]-2-phenoxybenzene?
The canonical SMILES for 1-(4-fluorophenoxy)-3-[4-(4-fluorophenyl)-4-methylhex-5-ynyl]-2-phenoxybenzene is C#CC(C)(CCCc1cccc(Oc2ccc(F)cc2)c1Oc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenoxy)-3-[4-(4-fluorophenyl)-4-methylhex-5-ynyl]-2-phenoxybenzene?
The InChIKey is XGAKGRPSAJXTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2O2/c1-3-31(2,24-14-16-25(32)17-15-24)22-8-10-23-9-7-13-29(34-28-20-18-26(33)19-21-28)30(23)35-27-11-5-4-6-12-27/h1,4-7,9,11-21H,8,10,22H2,2H3.
What are the key properties of 1-(4-fluorophenoxy)-3-[4-(4-fluorophenyl)-4-methylhex-5-ynyl]-2-phenoxybenzene?
1-(4-fluorophenoxy)-3-[4-(4-fluorophenyl)-4-methylhex-5-ynyl]-2-phenoxybenzene has a molecular weight of 468.54 g/mol, XLogP of 8.46, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenoxy)-3-[4-(4-fluorophenyl)-4-methylhex-5-ynyl]-2-phenoxybenzene is sourced from PubChem (CID 88646618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).