1-chloro-4-[1-[2-(4-chlorophenyl)-2,3,3-trimethylbutoxy]-2,3,3-trimethylbutan-2-yl]benzene

C26H36Cl2O — CID 57128075

IUPAC1-chloro-4-[1-[2-(4-chlorophenyl)-2,3,3-trimethylbutoxy]-2,3,3-trimethylbutan-2-yl]benzene
SMILESCC(C)(C)C(C)(COCC(C)(c1ccc(Cl)cc1)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C26H36Cl2O/c1-23(2,3)25(7,19-9-13-21(27)14-10-19)17-29-18-26(8,24(4,5)6)20-11-15-22(28)16-12-20/h9-16H,17-18H2,1-8H3
InChIKeyPXHQPGLHEWSYGD-UHFFFAOYSA-N
MW435.48 g/mol
LogP8.32
Rot. Bonds6

About 1-chloro-4-[1-[2-(4-chlorophenyl)-2,3,3-trimethylbutoxy]-2,3,3-trimethylbutan-2-yl]benzene

1-chloro-4-[1-[2-(4-chlorophenyl)-2,3,3-trimethylbutoxy]-2,3,3-trimethylbutan-2-yl]benzene (PubChem CID 57128075) has the molecular formula C26H36Cl2O and a molecular weight of 435.48 g/mol. Its IUPAC name is 1-chloro-4-[1-[2-(4-chlorophenyl)-2,3,3-trimethylbutoxy]-2,3,3-trimethylbutan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[1-[2-(4-chlorophenyl)-2,3,3-trimethylbutoxy]-2,3,3-trimethylbutan-2-yl]benzene
PubChem CID57128075
Molecular FormulaC26H36Cl2O
Molecular Weight435.48 g/mol
Exact Mass434.21
IUPAC Name1-chloro-4-[1-[2-(4-chlorophenyl)-2,3,3-trimethylbutoxy]-2,3,3-trimethylbutan-2-yl]benzene
SMILESCC(C)(C)C(C)(COCC(C)(c1ccc(Cl)cc1)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C26H36Cl2O/c1-23(2,3)25(7,19-9-13-21(27)14-10-19)17-29-18-26(8,24(4,5)6)20-11-15-22(28)16-12-20/h9-16H,17-18H2,1-8H3
InChIKeyPXHQPGLHEWSYGD-UHFFFAOYSA-N
XLogP8.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[1-[2-(4-chlorophenyl)-2,3,3-trimethylbutoxy]-2,3,3-trimethylbutan-2-yl]benzene?
The IUPAC name of 1-chloro-4-[1-[2-(4-chlorophenyl)-2,3,3-trimethylbutoxy]-2,3,3-trimethylbutan-2-yl]benzene (CID 57128075) is 1-chloro-4-[1-[2-(4-chlorophenyl)-2,3,3-trimethylbutoxy]-2,3,3-trimethylbutan-2-yl]benzene.
What is the SMILES notation for 1-chloro-4-[1-[2-(4-chlorophenyl)-2,3,3-trimethylbutoxy]-2,3,3-trimethylbutan-2-yl]benzene?
The canonical SMILES for 1-chloro-4-[1-[2-(4-chlorophenyl)-2,3,3-trimethylbutoxy]-2,3,3-trimethylbutan-2-yl]benzene is CC(C)(C)C(C)(COCC(C)(c1ccc(Cl)cc1)C(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[1-[2-(4-chlorophenyl)-2,3,3-trimethylbutoxy]-2,3,3-trimethylbutan-2-yl]benzene?
The InChIKey is PXHQPGLHEWSYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36Cl2O/c1-23(2,3)25(7,19-9-13-21(27)14-10-19)17-29-18-26(8,24(4,5)6)20-11-15-22(28)16-12-20/h9-16H,17-18H2,1-8H3.
What are the key properties of 1-chloro-4-[1-[2-(4-chlorophenyl)-2,3,3-trimethylbutoxy]-2,3,3-trimethylbutan-2-yl]benzene?
1-chloro-4-[1-[2-(4-chlorophenyl)-2,3,3-trimethylbutoxy]-2,3,3-trimethylbutan-2-yl]benzene has a molecular weight of 435.48 g/mol, XLogP of 8.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[1-[2-(4-chlorophenyl)-2,3,3-trimethylbutoxy]-2,3,3-trimethylbutan-2-yl]benzene is sourced from PubChem (CID 57128075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).