1-tert-butyl-3-[5-(2-chlorophenyl)-5-methylhexan-2-yl]benzene

C23H31Cl — CID 166901026

IUPAC1-tert-butyl-3-[5-(2-chlorophenyl)-5-methylhexan-2-yl]benzene
SMILESCC(CCC(C)(C)c1ccccc1Cl)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C23H31Cl/c1-17(18-10-9-11-19(16-18)22(2,3)4)14-15-23(5,6)20-12-7-8-13-21(20)24/h7-13,16-17H,14-15H2,1-6H3
InChIKeySMOGJFXTULHADS-UHFFFAOYSA-N
MW342.95 g/mol
LogP7.50
Rot. Bonds5

About 1-tert-butyl-3-[5-(2-chlorophenyl)-5-methylhexan-2-yl]benzene

1-tert-butyl-3-[5-(2-chlorophenyl)-5-methylhexan-2-yl]benzene (PubChem CID 166901026) has the molecular formula C23H31Cl and a molecular weight of 342.95 g/mol. Its IUPAC name is 1-tert-butyl-3-[5-(2-chlorophenyl)-5-methylhexan-2-yl]benzene.

Molecular Properties

Compound Name1-tert-butyl-3-[5-(2-chlorophenyl)-5-methylhexan-2-yl]benzene
PubChem CID166901026
Molecular FormulaC23H31Cl
Molecular Weight342.95 g/mol
Exact Mass342.21
IUPAC Name1-tert-butyl-3-[5-(2-chlorophenyl)-5-methylhexan-2-yl]benzene
SMILESCC(CCC(C)(C)c1ccccc1Cl)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C23H31Cl/c1-17(18-10-9-11-19(16-18)22(2,3)4)14-15-23(5,6)20-12-7-8-13-21(20)24/h7-13,16-17H,14-15H2,1-6H3
InChIKeySMOGJFXTULHADS-UHFFFAOYSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.95
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[5-(2-chlorophenyl)-5-methylhexan-2-yl]benzene?
The IUPAC name of 1-tert-butyl-3-[5-(2-chlorophenyl)-5-methylhexan-2-yl]benzene (CID 166901026) is 1-tert-butyl-3-[5-(2-chlorophenyl)-5-methylhexan-2-yl]benzene.
What is the SMILES notation for 1-tert-butyl-3-[5-(2-chlorophenyl)-5-methylhexan-2-yl]benzene?
The canonical SMILES for 1-tert-butyl-3-[5-(2-chlorophenyl)-5-methylhexan-2-yl]benzene is CC(CCC(C)(C)c1ccccc1Cl)c1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[5-(2-chlorophenyl)-5-methylhexan-2-yl]benzene?
The InChIKey is SMOGJFXTULHADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl/c1-17(18-10-9-11-19(16-18)22(2,3)4)14-15-23(5,6)20-12-7-8-13-21(20)24/h7-13,16-17H,14-15H2,1-6H3.
What are the key properties of 1-tert-butyl-3-[5-(2-chlorophenyl)-5-methylhexan-2-yl]benzene?
1-tert-butyl-3-[5-(2-chlorophenyl)-5-methylhexan-2-yl]benzene has a molecular weight of 342.95 g/mol, XLogP of 7.50, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[5-(2-chlorophenyl)-5-methylhexan-2-yl]benzene is sourced from PubChem (CID 166901026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).