1-(2-butylphenyl)-3-(4-butylphenyl)-2-methylbenzene

C27H32 — CID 156826942

IUPAC1-(2-butylphenyl)-3-(4-butylphenyl)-2-methylbenzene
SMILESCCCCc1ccc(-c2cccc(-c3ccccc3CCCC)c2C)cc1
InChIInChI=1S/C27H32/c1-4-6-11-22-17-19-24(20-18-22)25-15-10-16-26(21(25)3)27-14-9-8-13-23(27)12-7-5-2/h8-10,13-20H,4-7,11-12H2,1-3H3
InChIKeyRQEJCJZTWDEVCA-UHFFFAOYSA-N
MW356.55 g/mol
LogP8.01
Rot. Bonds8

About 1-(2-butylphenyl)-3-(4-butylphenyl)-2-methylbenzene

1-(2-butylphenyl)-3-(4-butylphenyl)-2-methylbenzene (PubChem CID 156826942) has the molecular formula C27H32 and a molecular weight of 356.55 g/mol. Its IUPAC name is 1-(2-butylphenyl)-3-(4-butylphenyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(2-butylphenyl)-3-(4-butylphenyl)-2-methylbenzene
PubChem CID156826942
Molecular FormulaC27H32
Molecular Weight356.55 g/mol
Exact Mass356.25
IUPAC Name1-(2-butylphenyl)-3-(4-butylphenyl)-2-methylbenzene
SMILESCCCCc1ccc(-c2cccc(-c3ccccc3CCCC)c2C)cc1
InChIInChI=1S/C27H32/c1-4-6-11-22-17-19-24(20-18-22)25-15-10-16-26(21(25)3)27-14-9-8-13-23(27)12-7-5-2/h8-10,13-20H,4-7,11-12H2,1-3H3
InChIKeyRQEJCJZTWDEVCA-UHFFFAOYSA-N
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(2-ethylphenyl)-2-methyl-3-(4-propylphenyl)benzene
CID 156827418
1-butyl-2-(4-methylphenyl)benzene
CID 58626581
[5-(4-butylphenyl)naphthalen-1-yl]methanol
CID 154221033
1-butyl-2-(3-butylphenyl)benzene
CID 142022154
1-butyl-2-phenylbenzene;chlorosilane
CID 157433440
1-butyl-2-(3-methylphenyl)benzene
CID 174352877
1,2-dibutyl-3-(2,3-dimethylphenyl)benzene
CID 174967419
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
1-butyl-4-phenylbenzene;ethane
CID 143743409
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]-3-phenylbenzene
CID 19007996
gold;1-pentyl-2-phenylbenzene
CID 174945702
2-(2-butylphenyl)naphthalene
CID 58626566

Frequently Asked Questions

What is the IUPAC name of 1-(2-butylphenyl)-3-(4-butylphenyl)-2-methylbenzene?
The IUPAC name of 1-(2-butylphenyl)-3-(4-butylphenyl)-2-methylbenzene (CID 156826942) is 1-(2-butylphenyl)-3-(4-butylphenyl)-2-methylbenzene.
What is the SMILES notation for 1-(2-butylphenyl)-3-(4-butylphenyl)-2-methylbenzene?
The canonical SMILES for 1-(2-butylphenyl)-3-(4-butylphenyl)-2-methylbenzene is CCCCc1ccc(-c2cccc(-c3ccccc3CCCC)c2C)cc1.
What is the InChIKey of 1-(2-butylphenyl)-3-(4-butylphenyl)-2-methylbenzene?
The InChIKey is RQEJCJZTWDEVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32/c1-4-6-11-22-17-19-24(20-18-22)25-15-10-16-26(21(25)3)27-14-9-8-13-23(27)12-7-5-2/h8-10,13-20H,4-7,11-12H2,1-3H3.
What are the key properties of 1-(2-butylphenyl)-3-(4-butylphenyl)-2-methylbenzene?
1-(2-butylphenyl)-3-(4-butylphenyl)-2-methylbenzene has a molecular weight of 356.55 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylphenyl)-3-(4-butylphenyl)-2-methylbenzene is sourced from PubChem (CID 156826942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).