3-[4-butyl-3-(2-methylphenyl)phenyl]phenol;toluene

C30H32O — CID 145003853

IUPAC3-[4-butyl-3-(2-methylphenyl)phenyl]phenol;toluene
SMILESCCCCc1ccc(-c2cccc(O)c2)cc1-c1ccccc1C.Cc1ccccc1
InChIInChI=1S/C23H24O.C7H8/c1-3-4-9-18-13-14-20(19-10-7-11-21(24)15-19)16-23(18)22-12-6-5-8-17(22)2;1-7-5-3-2-4-6-7/h5-8,10-16,24H,3-4,9H2,1-2H3;2-6H,1H3
InChIKeyNVPBNJAXQPUUGN-UHFFFAOYSA-N
MW408.59 g/mol
LogP8.37
Rot. Bonds5

About 3-[4-butyl-3-(2-methylphenyl)phenyl]phenol;toluene

3-[4-butyl-3-(2-methylphenyl)phenyl]phenol;toluene (PubChem CID 145003853) has the molecular formula C30H32O and a molecular weight of 408.59 g/mol. Its IUPAC name is 3-[4-butyl-3-(2-methylphenyl)phenyl]phenol;toluene.

Molecular Properties

Compound Name3-[4-butyl-3-(2-methylphenyl)phenyl]phenol;toluene
PubChem CID145003853
Molecular FormulaC30H32O
Molecular Weight408.59 g/mol
Exact Mass408.25
IUPAC Name3-[4-butyl-3-(2-methylphenyl)phenyl]phenol;toluene
SMILESCCCCc1ccc(-c2cccc(O)c2)cc1-c1ccccc1C.Cc1ccccc1
InChIInChI=1S/C23H24O.C7H8/c1-3-4-9-18-13-14-20(19-10-7-11-21(24)15-19)16-23(18)22-12-6-5-8-17(22)2;1-7-5-3-2-4-6-7/h5-8,10-16,24H,3-4,9H2,1-2H3;2-6H,1H3
InChIKeyNVPBNJAXQPUUGN-UHFFFAOYSA-N
XLogP8.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-butyl-2-(3-methylphenyl)benzene
CID 174352877
1-butyl-2-(4-methylphenyl)benzene
CID 58626581
1-methyl-3-(2-pentylphenyl)benzene
CID 54116278
1-methyl-2-(2-methylphenyl)-4-(3-phenylphenyl)benzene
CID 143578929
2-(3-butyl-4-phenylphenyl)phenol
CID 174552804
methane;1-methyl-2-(2-methylphenyl)benzene;1-methyl-3-(3-methylphenyl)benzene;1-methyl-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 158386869
2-butyl-6-phenylbenzene-1,4-diol
CID 23109144
1,4-dihexyl-2,5-bis[2-methyl-4-[[4-(3-methylphenyl)phenyl]-[4-(4-phenylphenyl)phenyl]methyl]phenyl]benzene
CID 161236469
3-(2-butylphenyl)-N,4-dimethyl-N-(4-phenylphenyl)aniline
CID 145354364
5-butyl-4-[3-(4-hydroxy-3-methylphenyl)phenyl]-2-methylphenol
CID 151017261
[2-butyl-6-(2-methylphenyl)phenyl]phosphane
CID 154051164
2-butyl-5-(4-butyl-3-hydroxyphenyl)phenol
CID 22954449

Frequently Asked Questions

What is the IUPAC name of 3-[4-butyl-3-(2-methylphenyl)phenyl]phenol;toluene?
The IUPAC name of 3-[4-butyl-3-(2-methylphenyl)phenyl]phenol;toluene (CID 145003853) is 3-[4-butyl-3-(2-methylphenyl)phenyl]phenol;toluene.
What is the SMILES notation for 3-[4-butyl-3-(2-methylphenyl)phenyl]phenol;toluene?
The canonical SMILES for 3-[4-butyl-3-(2-methylphenyl)phenyl]phenol;toluene is CCCCc1ccc(-c2cccc(O)c2)cc1-c1ccccc1C.Cc1ccccc1.
What is the InChIKey of 3-[4-butyl-3-(2-methylphenyl)phenyl]phenol;toluene?
The InChIKey is NVPBNJAXQPUUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O.C7H8/c1-3-4-9-18-13-14-20(19-10-7-11-21(24)15-19)16-23(18)22-12-6-5-8-17(22)2;1-7-5-3-2-4-6-7/h5-8,10-16,24H,3-4,9H2,1-2H3;2-6H,1H3.
What are the key properties of 3-[4-butyl-3-(2-methylphenyl)phenyl]phenol;toluene?
3-[4-butyl-3-(2-methylphenyl)phenyl]phenol;toluene has a molecular weight of 408.59 g/mol, XLogP of 8.37, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-butyl-3-(2-methylphenyl)phenyl]phenol;toluene is sourced from PubChem (CID 145003853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).