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

C53H50F6O4 — CID 160807979

IUPAC4-[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
SMILESC#CC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1.C=CC(CC)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C27H27F3O2.C26H23F3O2/c1-3-27(4-2,21-13-15-23(16-14-21)32-26(29)30)18-8-9-20-12-17-24(28)25(19-20)31-22-10-6-5-7-11-22;1-3-26(2,20-12-14-22(15-13-20)31-25(28)29)17-7-8-19-11-16-23(27)24(18-19)30-21-9-5-4-6-10-21/h3,5-7,10-17,19,26H,1,4,8-9,18H2,2H3;1,4-6,9-16,18,25H,7-8,17H2,2H3
InChIKeySDYFTQBAKBDDOI-UHFFFAOYSA-N
MW864.97 g/mol
LogP15.21
Rot. Bonds20

About 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

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 (PubChem CID 160807979) has the molecular formula C53H50F6O4 and a molecular weight of 864.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID160807979
Molecular FormulaC53H50F6O4
Molecular Weight864.97 g/mol
Exact Mass864.36
IUPAC Name4-[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
SMILESC#CC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1.C=CC(CC)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C27H27F3O2.C26H23F3O2/c1-3-27(4-2,21-13-15-23(16-14-21)32-26(29)30)18-8-9-20-12-17-24(28)25(19-20)31-22-10-6-5-7-11-22;1-3-26(2,20-12-14-22(15-13-20)31-25(28)29)17-7-8-19-11-16-23(27)24(18-19)30-21-9-5-4-6-10-21/h3,5-7,10-17,19,26H,1,4,8-9,18H2,2H3;1,4-6,9-16,18,25H,7-8,17H2,2H3
InChIKeySDYFTQBAKBDDOI-UHFFFAOYSA-N
XLogP15.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.97
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645525
1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
CID 14279526
4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645906
2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene
CID 88645439
4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88646070
4-[4-[4-(difluoromethoxy)phenyl]hex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645604
4-[4-[4-(difluoromethoxy)phenyl]hex-5-enyl]-1-fluoro-2-phenoxybenzene
CID 70412122
1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
CID 70414183
1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
CID 70412699
1-fluoro-4-[3-[4-methyl-4-(4-propan-2-yloxyphenyl)hex-5-ynyl]phenoxy]benzene
CID 88645366
6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one
CID 139767367
1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645740

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1.C=CC(CC)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is SDYFTQBAKBDDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3O2.C26H23F3O2/c1-3-27(4-2,21-13-15-23(16-14-21)32-26(29)30)18-8-9-20-12-17-24(28)25(19-20)31-22-10-6-5-7-11-22;1-3-26(2,20-12-14-22(15-13-20)31-25(28)29)17-7-8-19-11-16-23(27)24(18-19)30-21-9-5-4-6-10-21/h3,5-7,10-17,19,26H,1,4,8-9,18H2,2H3;1,4-6,9-16,18,25H,7-8,17H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 864.97 g/mol, XLogP of 15.21, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160807979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).