4-chloro-2-[[5-chloro-2-(2,2-dimethylbutoxy)phenyl]methyl]-1-(2,2-dimethylbutoxy)benzene

C25H34Cl2O2 — CID 20738749

IUPAC4-chloro-2-[[5-chloro-2-(2,2-dimethylbutoxy)phenyl]methyl]-1-(2,2-dimethylbutoxy)benzene
SMILESCCC(C)(C)COc1ccc(Cl)cc1Cc1cc(Cl)ccc1OCC(C)(C)CC
InChIInChI=1S/C25H34Cl2O2/c1-7-24(3,4)16-28-22-11-9-20(26)14-18(22)13-19-15-21(27)10-12-23(19)29-17-25(5,6)8-2/h9-12,14-15H,7-8,13,16-17H2,1-6H3
InChIKeyLPPRAPTYVUFCKD-UHFFFAOYSA-N
MW437.45 g/mol
LogP8.21
Rot. Bonds10

About 4-chloro-2-[[5-chloro-2-(2,2-dimethylbutoxy)phenyl]methyl]-1-(2,2-dimethylbutoxy)benzene

4-chloro-2-[[5-chloro-2-(2,2-dimethylbutoxy)phenyl]methyl]-1-(2,2-dimethylbutoxy)benzene (PubChem CID 20738749) has the molecular formula C25H34Cl2O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is 4-chloro-2-[[5-chloro-2-(2,2-dimethylbutoxy)phenyl]methyl]-1-(2,2-dimethylbutoxy)benzene.

Molecular Properties

Compound Name4-chloro-2-[[5-chloro-2-(2,2-dimethylbutoxy)phenyl]methyl]-1-(2,2-dimethylbutoxy)benzene
PubChem CID20738749
Molecular FormulaC25H34Cl2O2
Molecular Weight437.45 g/mol
Exact Mass436.19
IUPAC Name4-chloro-2-[[5-chloro-2-(2,2-dimethylbutoxy)phenyl]methyl]-1-(2,2-dimethylbutoxy)benzene
SMILESCCC(C)(C)COc1ccc(Cl)cc1Cc1cc(Cl)ccc1OCC(C)(C)CC
InChIInChI=1S/C25H34Cl2O2/c1-7-24(3,4)16-28-22-11-9-20(26)14-18(22)13-19-15-21(27)10-12-23(19)29-17-25(5,6)8-2/h9-12,14-15H,7-8,13,16-17H2,1-6H3
InChIKeyLPPRAPTYVUFCKD-UHFFFAOYSA-N
XLogP8.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.45
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
4-bromo-2-chloro-1-(2,2-dimethylbutoxy)benzene
CID 126752545
1-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol
CID 114491618
1-[2-(aminomethyl)-4-chlorophenoxy]-2-phenylpropan-2-ol
CID 62374138
[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
CID 112586997
2-(5-chloro-2-ethoxyphenyl)-N-methylethanamine
CID 82550128
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylbutan-2-amine
CID 17210867
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069
(5-chloro-2-ethoxyphenyl)methyl-(2,4,4-trimethylpentan-2-yl)azanium
CID 8618266
2-[4-chloro-2-[(4-chloro-2-hydroxyphenyl)methyl]phenoxy]acetic acid
CID 69118840
2-(2-bromoethyl)-4-chloro-1-(2,2,2-trifluoroethoxy)benzene
CID 135154916
1,4-dichloro-2-(2,2-dimethylpropoxy)benzene
CID 66988103

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[5-chloro-2-(2,2-dimethylbutoxy)phenyl]methyl]-1-(2,2-dimethylbutoxy)benzene?
The IUPAC name of 4-chloro-2-[[5-chloro-2-(2,2-dimethylbutoxy)phenyl]methyl]-1-(2,2-dimethylbutoxy)benzene (CID 20738749) is 4-chloro-2-[[5-chloro-2-(2,2-dimethylbutoxy)phenyl]methyl]-1-(2,2-dimethylbutoxy)benzene.
What is the SMILES notation for 4-chloro-2-[[5-chloro-2-(2,2-dimethylbutoxy)phenyl]methyl]-1-(2,2-dimethylbutoxy)benzene?
The canonical SMILES for 4-chloro-2-[[5-chloro-2-(2,2-dimethylbutoxy)phenyl]methyl]-1-(2,2-dimethylbutoxy)benzene is CCC(C)(C)COc1ccc(Cl)cc1Cc1cc(Cl)ccc1OCC(C)(C)CC.
What is the InChIKey of 4-chloro-2-[[5-chloro-2-(2,2-dimethylbutoxy)phenyl]methyl]-1-(2,2-dimethylbutoxy)benzene?
The InChIKey is LPPRAPTYVUFCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Cl2O2/c1-7-24(3,4)16-28-22-11-9-20(26)14-18(22)13-19-15-21(27)10-12-23(19)29-17-25(5,6)8-2/h9-12,14-15H,7-8,13,16-17H2,1-6H3.
What are the key properties of 4-chloro-2-[[5-chloro-2-(2,2-dimethylbutoxy)phenyl]methyl]-1-(2,2-dimethylbutoxy)benzene?
4-chloro-2-[[5-chloro-2-(2,2-dimethylbutoxy)phenyl]methyl]-1-(2,2-dimethylbutoxy)benzene has a molecular weight of 437.45 g/mol, XLogP of 8.21, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[5-chloro-2-(2,2-dimethylbutoxy)phenyl]methyl]-1-(2,2-dimethylbutoxy)benzene is sourced from PubChem (CID 20738749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).