2-chloro-1-(3-chlorophenyl)-4-[2-methoxy-4-[2-methoxy-4-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]benzene

C40H26Cl2F6O2 — CID 57142318

IUPAC2-chloro-1-(3-chlorophenyl)-4-[2-methoxy-4-[2-methoxy-4-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]benzene
SMILESCOc1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)c(C(F)(F)F)c2)ccc1-c1ccc(-c2ccc(-c3cccc(Cl)c3)c(Cl)c2)c(OC)c1
InChIInChI=1S/C40H26Cl2F6O2/c1-49-37-21-24(23-9-13-31(35(19-23)40(46,47)48)25-5-3-7-29(17-25)39(43,44)45)10-15-34(37)28-12-16-33(38(22-28)50-2)27-11-14-32(36(42)20-27)26-6-4-8-30(41)18-26/h3-22H,1-2H3
InChIKeySIDPYJRPLYSMHG-UHFFFAOYSA-N
MW723.54 g/mol
LogP13.38
Rot. Bonds7

About 2-chloro-1-(3-chlorophenyl)-4-[2-methoxy-4-[2-methoxy-4-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]benzene

2-chloro-1-(3-chlorophenyl)-4-[2-methoxy-4-[2-methoxy-4-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]benzene (PubChem CID 57142318) has the molecular formula C40H26Cl2F6O2 and a molecular weight of 723.54 g/mol. Its IUPAC name is 2-chloro-1-(3-chlorophenyl)-4-[2-methoxy-4-[2-methoxy-4-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]benzene.

Molecular Properties

Compound Name2-chloro-1-(3-chlorophenyl)-4-[2-methoxy-4-[2-methoxy-4-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]benzene
PubChem CID57142318
Molecular FormulaC40H26Cl2F6O2
Molecular Weight723.54 g/mol
Exact Mass722.12
IUPAC Name2-chloro-1-(3-chlorophenyl)-4-[2-methoxy-4-[2-methoxy-4-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]benzene
SMILESCOc1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)c(C(F)(F)F)c2)ccc1-c1ccc(-c2ccc(-c3cccc(Cl)c3)c(Cl)c2)c(OC)c1
InChIInChI=1S/C40H26Cl2F6O2/c1-49-37-21-24(23-9-13-31(35(19-23)40(46,47)48)25-5-3-7-29(17-25)39(43,44)45)10-15-34(37)28-12-16-33(38(22-28)50-2)27-11-14-32(36(42)20-27)26-6-4-8-30(41)18-26/h3-22H,1-2H3
InChIKeySIDPYJRPLYSMHG-UHFFFAOYSA-N
XLogP13.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.54
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-chlorophenyl)-4-[2-methoxy-4-[2-methoxy-4-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]benzene?
The IUPAC name of 2-chloro-1-(3-chlorophenyl)-4-[2-methoxy-4-[2-methoxy-4-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]benzene (CID 57142318) is 2-chloro-1-(3-chlorophenyl)-4-[2-methoxy-4-[2-methoxy-4-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]benzene.
What is the SMILES notation for 2-chloro-1-(3-chlorophenyl)-4-[2-methoxy-4-[2-methoxy-4-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]benzene?
The canonical SMILES for 2-chloro-1-(3-chlorophenyl)-4-[2-methoxy-4-[2-methoxy-4-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]benzene is COc1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)c(C(F)(F)F)c2)ccc1-c1ccc(-c2ccc(-c3cccc(Cl)c3)c(Cl)c2)c(OC)c1.
What is the InChIKey of 2-chloro-1-(3-chlorophenyl)-4-[2-methoxy-4-[2-methoxy-4-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]benzene?
The InChIKey is SIDPYJRPLYSMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26Cl2F6O2/c1-49-37-21-24(23-9-13-31(35(19-23)40(46,47)48)25-5-3-7-29(17-25)39(43,44)45)10-15-34(37)28-12-16-33(38(22-28)50-2)27-11-14-32(36(42)20-27)26-6-4-8-30(41)18-26/h3-22H,1-2H3.
What are the key properties of 2-chloro-1-(3-chlorophenyl)-4-[2-methoxy-4-[2-methoxy-4-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]benzene?
2-chloro-1-(3-chlorophenyl)-4-[2-methoxy-4-[2-methoxy-4-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]benzene has a molecular weight of 723.54 g/mol, XLogP of 13.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-chlorophenyl)-4-[2-methoxy-4-[2-methoxy-4-[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]benzene is sourced from PubChem (CID 57142318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).