1-chloro-3-[3-[4-[4-(difluoromethoxy)phenyl]-4-methylhexyl]phenoxy]benzene

C26H27ClF2O2 — CID 21269645

IUPAC1-chloro-3-[3-[4-[4-(difluoromethoxy)phenyl]-4-methylhexyl]phenoxy]benzene
SMILESCCC(C)(CCCc1cccc(Oc2cccc(Cl)c2)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C26H27ClF2O2/c1-3-26(2,20-12-14-22(15-13-20)31-25(28)29)16-6-8-19-7-4-10-23(17-19)30-24-11-5-9-21(27)18-24/h4-5,7,9-15,17-18,25H,3,6,8,16H2,1-2H3
InChIKeyGAIYFNYYKWUZTK-UHFFFAOYSA-N
MW444.95 g/mol
LogP8.42
Rot. Bonds10

About 1-chloro-3-[3-[4-[4-(difluoromethoxy)phenyl]-4-methylhexyl]phenoxy]benzene

1-chloro-3-[3-[4-[4-(difluoromethoxy)phenyl]-4-methylhexyl]phenoxy]benzene (PubChem CID 21269645) has the molecular formula C26H27ClF2O2 and a molecular weight of 444.95 g/mol. Its IUPAC name is 1-chloro-3-[3-[4-[4-(difluoromethoxy)phenyl]-4-methylhexyl]phenoxy]benzene.

Molecular Properties

Compound Name1-chloro-3-[3-[4-[4-(difluoromethoxy)phenyl]-4-methylhexyl]phenoxy]benzene
PubChem CID21269645
Molecular FormulaC26H27ClF2O2
Molecular Weight444.95 g/mol
Exact Mass444.17
IUPAC Name1-chloro-3-[3-[4-[4-(difluoromethoxy)phenyl]-4-methylhexyl]phenoxy]benzene
SMILESCCC(C)(CCCc1cccc(Oc2cccc(Cl)c2)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C26H27ClF2O2/c1-3-26(2,20-12-14-22(15-13-20)31-25(28)29)16-6-8-19-7-4-10-23(17-19)30-24-11-5-9-21(27)18-24/h4-5,7,9-15,17-18,25H,3,6,8,16H2,1-2H3
InChIKeyGAIYFNYYKWUZTK-UHFFFAOYSA-N
XLogP8.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.95
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-chloro-4-[3-methyl-6-[3-(4-methylphenoxy)phenyl]hexan-3-yl]benzene
CID 21269895
1-chloro-4-[5-[3-(4-methoxyphenoxy)phenyl]-2-methylpentan-2-yl]benzene
CID 21269875
1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269835
1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene
CID 152671772
1-[3-methyl-6-(3-phenoxyphenyl)hex-1-en-3-yl]-4-propan-2-yloxybenzene
CID 70413302
1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645740
4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645525
1,2-difluoro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269950
1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene
CID 88645366
1-[chloro(difluoro)methoxy]-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 14155768
2-[4-(3-chlorophenoxy)phenyl]-4-fluorobutan-2-ol
CID 54436869
4-methyl-2-[3-methyl-6-(3-phenoxyphenyl)hexan-3-yl]thiophene
CID 21269738

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-[4-[4-(difluoromethoxy)phenyl]-4-methylhexyl]phenoxy]benzene?
The IUPAC name of 1-chloro-3-[3-[4-[4-(difluoromethoxy)phenyl]-4-methylhexyl]phenoxy]benzene (CID 21269645) is 1-chloro-3-[3-[4-[4-(difluoromethoxy)phenyl]-4-methylhexyl]phenoxy]benzene.
What is the SMILES notation for 1-chloro-3-[3-[4-[4-(difluoromethoxy)phenyl]-4-methylhexyl]phenoxy]benzene?
The canonical SMILES for 1-chloro-3-[3-[4-[4-(difluoromethoxy)phenyl]-4-methylhexyl]phenoxy]benzene is CCC(C)(CCCc1cccc(Oc2cccc(Cl)c2)c1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-chloro-3-[3-[4-[4-(difluoromethoxy)phenyl]-4-methylhexyl]phenoxy]benzene?
The InChIKey is GAIYFNYYKWUZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2O2/c1-3-26(2,20-12-14-22(15-13-20)31-25(28)29)16-6-8-19-7-4-10-23(17-19)30-24-11-5-9-21(27)18-24/h4-5,7,9-15,17-18,25H,3,6,8,16H2,1-2H3.
What are the key properties of 1-chloro-3-[3-[4-[4-(difluoromethoxy)phenyl]-4-methylhexyl]phenoxy]benzene?
1-chloro-3-[3-[4-[4-(difluoromethoxy)phenyl]-4-methylhexyl]phenoxy]benzene has a molecular weight of 444.95 g/mol, XLogP of 8.42, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-[4-[4-(difluoromethoxy)phenyl]-4-methylhexyl]phenoxy]benzene is sourced from PubChem (CID 21269645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).