2-[4-[3-[4-(4-tert-butylphenyl)phenyl]butyl]phenyl]-4-chloro-1-methylbenzene

C33H35Cl — CID 91007643

IUPAC2-[4-[3-[4-(4-tert-butylphenyl)phenyl]butyl]phenyl]-4-chloro-1-methylbenzene
SMILESCc1ccc(Cl)cc1-c1ccc(CCC(C)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C33H35Cl/c1-23(6-8-25-9-11-29(12-10-25)32-22-31(34)21-7-24(32)2)26-13-15-27(16-14-26)28-17-19-30(20-18-28)33(3,4)5/h7,9-23H,6,8H2,1-5H3
InChIKeyILQAGQPUQPPZMC-UHFFFAOYSA-N
MW467.10 g/mol
LogP10.02
Rot. Bonds6

About 2-[4-[3-[4-(4-tert-butylphenyl)phenyl]butyl]phenyl]-4-chloro-1-methylbenzene

2-[4-[3-[4-(4-tert-butylphenyl)phenyl]butyl]phenyl]-4-chloro-1-methylbenzene (PubChem CID 91007643) has the molecular formula C33H35Cl and a molecular weight of 467.10 g/mol. Its IUPAC name is 2-[4-[3-[4-(4-tert-butylphenyl)phenyl]butyl]phenyl]-4-chloro-1-methylbenzene.

Molecular Properties

Compound Name2-[4-[3-[4-(4-tert-butylphenyl)phenyl]butyl]phenyl]-4-chloro-1-methylbenzene
PubChem CID91007643
Molecular FormulaC33H35Cl
Molecular Weight467.10 g/mol
Exact Mass466.24
IUPAC Name2-[4-[3-[4-(4-tert-butylphenyl)phenyl]butyl]phenyl]-4-chloro-1-methylbenzene
SMILESCc1ccc(Cl)cc1-c1ccc(CCC(C)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C33H35Cl/c1-23(6-8-25-9-11-29(12-10-25)32-22-31(34)21-7-24(32)2)26-13-15-27(16-14-26)28-17-19-30(20-18-28)33(3,4)5/h7,9-23H,6,8H2,1-5H3
InChIKeyILQAGQPUQPPZMC-UHFFFAOYSA-N
XLogP10.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.10
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(4-tert-butylphenyl)phenyl]butyl]phenyl]-4-chloro-1-methylbenzene?
The IUPAC name of 2-[4-[3-[4-(4-tert-butylphenyl)phenyl]butyl]phenyl]-4-chloro-1-methylbenzene (CID 91007643) is 2-[4-[3-[4-(4-tert-butylphenyl)phenyl]butyl]phenyl]-4-chloro-1-methylbenzene.
What is the SMILES notation for 2-[4-[3-[4-(4-tert-butylphenyl)phenyl]butyl]phenyl]-4-chloro-1-methylbenzene?
The canonical SMILES for 2-[4-[3-[4-(4-tert-butylphenyl)phenyl]butyl]phenyl]-4-chloro-1-methylbenzene is Cc1ccc(Cl)cc1-c1ccc(CCC(C)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[3-[4-(4-tert-butylphenyl)phenyl]butyl]phenyl]-4-chloro-1-methylbenzene?
The InChIKey is ILQAGQPUQPPZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl/c1-23(6-8-25-9-11-29(12-10-25)32-22-31(34)21-7-24(32)2)26-13-15-27(16-14-26)28-17-19-30(20-18-28)33(3,4)5/h7,9-23H,6,8H2,1-5H3.
What are the key properties of 2-[4-[3-[4-(4-tert-butylphenyl)phenyl]butyl]phenyl]-4-chloro-1-methylbenzene?
2-[4-[3-[4-(4-tert-butylphenyl)phenyl]butyl]phenyl]-4-chloro-1-methylbenzene has a molecular weight of 467.10 g/mol, XLogP of 10.02, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(4-tert-butylphenyl)phenyl]butyl]phenyl]-4-chloro-1-methylbenzene is sourced from PubChem (CID 91007643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).