2-[1,3-bis(4-fluorophenyl)propoxy]-1,3-dimethoxy-4,5-dimethylbenzene

C25H26F2O3 — CID 87526956

IUPAC2-[1,3-bis(4-fluorophenyl)propoxy]-1,3-dimethoxy-4,5-dimethylbenzene
SMILESCOc1cc(C)c(C)c(OC)c1OC(CCc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H26F2O3/c1-16-15-23(28-3)25(24(29-4)17(16)2)30-22(19-8-12-21(27)13-9-19)14-7-18-5-10-20(26)11-6-18/h5-6,8-13,15,22H,7,14H2,1-4H3
InChIKeyZWAFPTKOPBDYNI-UHFFFAOYSA-N
MW412.48 g/mol
LogP6.35
Rot. Bonds8

About 2-[1,3-bis(4-fluorophenyl)propoxy]-1,3-dimethoxy-4,5-dimethylbenzene

2-[1,3-bis(4-fluorophenyl)propoxy]-1,3-dimethoxy-4,5-dimethylbenzene (PubChem CID 87526956) has the molecular formula C25H26F2O3 and a molecular weight of 412.48 g/mol. Its IUPAC name is 2-[1,3-bis(4-fluorophenyl)propoxy]-1,3-dimethoxy-4,5-dimethylbenzene.

Molecular Properties

Compound Name2-[1,3-bis(4-fluorophenyl)propoxy]-1,3-dimethoxy-4,5-dimethylbenzene
PubChem CID87526956
Molecular FormulaC25H26F2O3
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name2-[1,3-bis(4-fluorophenyl)propoxy]-1,3-dimethoxy-4,5-dimethylbenzene
SMILESCOc1cc(C)c(C)c(OC)c1OC(CCc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H26F2O3/c1-16-15-23(28-3)25(24(29-4)17(16)2)30-22(19-8-12-21(27)13-9-19)14-7-18-5-10-20(26)11-6-18/h5-6,8-13,15,22H,7,14H2,1-4H3
InChIKeyZWAFPTKOPBDYNI-UHFFFAOYSA-N
XLogP6.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(4-fluorophenyl)ethyl]-1,2,3-trimethoxy-5-methylbenzene
CID 175148983
1-fluoro-4-[3-[3-(4-fluorophenyl)-1-phenylpropoxy]-3-phenylpropyl]benzene
CID 141324815
(4-fluorophenyl)-(3,4,5-trimethoxyphenyl)methanamine
CID 24688997
N-[(4-fluorophenyl)-(2-methoxy-3,4-dimethylphenyl)methyl]ethanamine
CID 103433284
5-[1-chloro-2-(4-fluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene
CID 83067979
N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 602534
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217101
1-(4-fluorophenyl)-2,2-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine
CID 119127152
5-[2-[4-(difluoromethoxy)phenyl]ethyl]-1,2,3-trimethoxybenzene
CID 137454177
1-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)ethanol
CID 60797865
1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 10187118
5-(4-fluorophenyl)-1,2,3-trimethoxybenzene
CID 45156545

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(4-fluorophenyl)propoxy]-1,3-dimethoxy-4,5-dimethylbenzene?
The IUPAC name of 2-[1,3-bis(4-fluorophenyl)propoxy]-1,3-dimethoxy-4,5-dimethylbenzene (CID 87526956) is 2-[1,3-bis(4-fluorophenyl)propoxy]-1,3-dimethoxy-4,5-dimethylbenzene.
What is the SMILES notation for 2-[1,3-bis(4-fluorophenyl)propoxy]-1,3-dimethoxy-4,5-dimethylbenzene?
The canonical SMILES for 2-[1,3-bis(4-fluorophenyl)propoxy]-1,3-dimethoxy-4,5-dimethylbenzene is COc1cc(C)c(C)c(OC)c1OC(CCc1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[1,3-bis(4-fluorophenyl)propoxy]-1,3-dimethoxy-4,5-dimethylbenzene?
The InChIKey is ZWAFPTKOPBDYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2O3/c1-16-15-23(28-3)25(24(29-4)17(16)2)30-22(19-8-12-21(27)13-9-19)14-7-18-5-10-20(26)11-6-18/h5-6,8-13,15,22H,7,14H2,1-4H3.
What are the key properties of 2-[1,3-bis(4-fluorophenyl)propoxy]-1,3-dimethoxy-4,5-dimethylbenzene?
2-[1,3-bis(4-fluorophenyl)propoxy]-1,3-dimethoxy-4,5-dimethylbenzene has a molecular weight of 412.48 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(4-fluorophenyl)propoxy]-1,3-dimethoxy-4,5-dimethylbenzene is sourced from PubChem (CID 87526956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).