2-fluoro-1-[4-[[2-[2-[[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenoxy]-5-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]methyl]phenyl]-4-propylbenzene

C54H54F8O3 — CID 139813414

IUPAC2-fluoro-1-[4-[[2-[2-[[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenoxy]-5-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]methyl]phenyl]-4-propylbenzene
SMILESCCCc1ccc(-c2ccc(Cc3cc(CC(COC)C(F)(F)F)ccc3Oc3ccc(CC(COC)C(F)(F)F)cc3Cc3ccc(-c4ccc(CCC)cc4F)cc3)cc2)c(F)c1
InChIInChI=1S/C54H54F8O3/c1-5-7-35-13-21-47(49(55)31-35)41-17-9-37(10-18-41)25-43-27-39(29-45(33-63-3)53(57,58)59)15-23-51(43)65-52-24-16-40(30-46(34-64-4)54(60,61)62)28-44(52)26-38-11-19-42(20-12-38)48-22-14-36(8-6-2)32-50(48)56/h9-24,27-28,31-32,45-46H,5-8,25-26,29-30,33-34H2,1-4H3
InChIKeyUROMSNQAGLORSL-UHFFFAOYSA-N
MW903.01 g/mol
LogP14.91
Rot. Bonds20

About 2-fluoro-1-[4-[[2-[2-[[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenoxy]-5-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]methyl]phenyl]-4-propylbenzene

2-fluoro-1-[4-[[2-[2-[[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenoxy]-5-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]methyl]phenyl]-4-propylbenzene (PubChem CID 139813414) has the molecular formula C54H54F8O3 and a molecular weight of 903.01 g/mol. Its IUPAC name is 2-fluoro-1-[4-[[2-[2-[[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenoxy]-5-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]methyl]phenyl]-4-propylbenzene.

Molecular Properties

Compound Name2-fluoro-1-[4-[[2-[2-[[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenoxy]-5-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]methyl]phenyl]-4-propylbenzene
PubChem CID139813414
Molecular FormulaC54H54F8O3
Molecular Weight903.01 g/mol
Exact Mass902.39
IUPAC Name2-fluoro-1-[4-[[2-[2-[[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenoxy]-5-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]methyl]phenyl]-4-propylbenzene
SMILESCCCc1ccc(-c2ccc(Cc3cc(CC(COC)C(F)(F)F)ccc3Oc3ccc(CC(COC)C(F)(F)F)cc3Cc3ccc(-c4ccc(CCC)cc4F)cc3)cc2)c(F)c1
InChIInChI=1S/C54H54F8O3/c1-5-7-35-13-21-47(49(55)31-35)41-17-9-37(10-18-41)25-43-27-39(29-45(33-63-3)53(57,58)59)15-23-51(43)65-52-24-16-40(30-46(34-64-4)54(60,61)62)28-44(52)26-38-11-19-42(20-12-38)48-22-14-36(8-6-2)32-50(48)56/h9-24,27-28,31-32,45-46H,5-8,25-26,29-30,33-34H2,1-4H3
InChIKeyUROMSNQAGLORSL-UHFFFAOYSA-N
XLogP14.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.01
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-1-[4-[[2-[2-[[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenoxy]-5-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]methyl]phenyl]-4-propylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(Z)-1,2-difluoro-2-[4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]ethenyl]phenyl]-4-ethyl-2-fluorobenzene
CID 139813492
2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene
CID 134273664
2-fluoro-4-[2-(4-methoxyphenyl)ethyl]-1-(4-propylphenyl)benzene
CID 19906916
2,3-difluoro-1-[4-(2-fluoro-4-propylphenyl)phenyl]-4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]benzene
CID 118858770
4-(2-fluoro-4-propylphenyl)phenol
CID 139457311
2-[4-(2-fluoro-4-propylphenyl)phenyl]ethanol
CID 134432733
2-benzyl-1-[2-benzyl-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzene
CID 139813634
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
2,3-difluoro-1-(2-fluoro-4-propylphenyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
CID 118858881
2,3-difluoro-1-[3-fluoro-4-(4-propylphenyl)phenyl]-4-methoxybenzene
CID 121369846
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
2-fluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-[4-(4-propylphenyl)phenyl]benzene
CID 118474676

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[4-[[2-[2-[[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenoxy]-5-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]methyl]phenyl]-4-propylbenzene?
The IUPAC name of 2-fluoro-1-[4-[[2-[2-[[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenoxy]-5-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]methyl]phenyl]-4-propylbenzene (CID 139813414) is 2-fluoro-1-[4-[[2-[2-[[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenoxy]-5-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]methyl]phenyl]-4-propylbenzene.
What is the SMILES notation for 2-fluoro-1-[4-[[2-[2-[[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenoxy]-5-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]methyl]phenyl]-4-propylbenzene?
The canonical SMILES for 2-fluoro-1-[4-[[2-[2-[[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenoxy]-5-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]methyl]phenyl]-4-propylbenzene is CCCc1ccc(-c2ccc(Cc3cc(CC(COC)C(F)(F)F)ccc3Oc3ccc(CC(COC)C(F)(F)F)cc3Cc3ccc(-c4ccc(CCC)cc4F)cc3)cc2)c(F)c1.
What is the InChIKey of 2-fluoro-1-[4-[[2-[2-[[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenoxy]-5-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]methyl]phenyl]-4-propylbenzene?
The InChIKey is UROMSNQAGLORSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54F8O3/c1-5-7-35-13-21-47(49(55)31-35)41-17-9-37(10-18-41)25-43-27-39(29-45(33-63-3)53(57,58)59)15-23-51(43)65-52-24-16-40(30-46(34-64-4)54(60,61)62)28-44(52)26-38-11-19-42(20-12-38)48-22-14-36(8-6-2)32-50(48)56/h9-24,27-28,31-32,45-46H,5-8,25-26,29-30,33-34H2,1-4H3.
What are the key properties of 2-fluoro-1-[4-[[2-[2-[[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenoxy]-5-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]methyl]phenyl]-4-propylbenzene?
2-fluoro-1-[4-[[2-[2-[[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenoxy]-5-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]methyl]phenyl]-4-propylbenzene has a molecular weight of 903.01 g/mol, XLogP of 14.91, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[4-[[2-[2-[[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenoxy]-5-[3,3,3-trifluoro-2-(methoxymethyl)propyl]phenyl]methyl]phenyl]-4-propylbenzene is sourced from PubChem (CID 139813414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).