2,3,4-tris[3-(2-methylphenyl)butan-2-yl]phenol

C39H48O — CID 67252041

IUPAC2,3,4-tris[3-(2-methylphenyl)butan-2-yl]phenol
SMILESCc1ccccc1C(C)C(C)c1ccc(O)c(C(C)C(C)c2ccccc2C)c1C(C)C(C)c1ccccc1C
InChIInChI=1S/C39H48O/c1-24-16-10-13-19-33(24)27(4)28(5)36-22-23-37(40)39(32(9)30(7)35-21-15-12-18-26(35)3)38(36)31(8)29(6)34-20-14-11-17-25(34)2/h10-23,27-32,40H,1-9H3
InChIKeyLQMVQWQBVBEHRX-UHFFFAOYSA-N
MW532.81 g/mol
LogP11.04
Rot. Bonds9

About 2,3,4-tris[3-(2-methylphenyl)butan-2-yl]phenol

2,3,4-tris[3-(2-methylphenyl)butan-2-yl]phenol (PubChem CID 67252041) has the molecular formula C39H48O and a molecular weight of 532.81 g/mol. Its IUPAC name is 2,3,4-tris[3-(2-methylphenyl)butan-2-yl]phenol.

Molecular Properties

Compound Name2,3,4-tris[3-(2-methylphenyl)butan-2-yl]phenol
PubChem CID67252041
Molecular FormulaC39H48O
Molecular Weight532.81 g/mol
Exact Mass532.37
IUPAC Name2,3,4-tris[3-(2-methylphenyl)butan-2-yl]phenol
SMILESCc1ccccc1C(C)C(C)c1ccc(O)c(C(C)C(C)c2ccccc2C)c1C(C)C(C)c1ccccc1C
InChIInChI=1S/C39H48O/c1-24-16-10-13-19-33(24)27(4)28(5)36-22-23-37(40)39(32(9)30(7)35-21-15-12-18-26(35)3)38(36)31(8)29(6)34-20-14-11-17-25(34)2/h10-23,27-32,40H,1-9H3
InChIKeyLQMVQWQBVBEHRX-UHFFFAOYSA-N
XLogP11.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 511.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-bis[3-(2,3,4-trimethylphenyl)butan-2-yl]phenol
CID 67182206
2-[1-(2-hydroxyphenyl)ethyl]-3-methylphenol
CID 66812750
2-[1-(2-methylphenyl)ethyl]benzene-1,4-diol
CID 57015067
1-methyl-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylphenol
CID 159173733
1-methyl-2-(3-methylpentan-2-yl)benzene
CID 23555669
(2S,3S)-2-amino-3-(2-methylphenyl)butanoic acid
CID 14598183
N-[3-(2-methylphenyl)butan-2-yl]acetamide
CID 20708272
1-methyl-2-[2-methyl-1-(2-methylphenyl)propyl]benzene
CID 14267704
2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol
CID 67183715
3-methyl-4-(2-methylphenyl)pentanamide
CID 175805571
3-amino-4-(2-methylphenyl)pentanoic acid
CID 69407204
2-methylpropane;naphthalene-1,4-diol
CID 144756444

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris[3-(2-methylphenyl)butan-2-yl]phenol?
The IUPAC name of 2,3,4-tris[3-(2-methylphenyl)butan-2-yl]phenol (CID 67252041) is 2,3,4-tris[3-(2-methylphenyl)butan-2-yl]phenol.
What is the SMILES notation for 2,3,4-tris[3-(2-methylphenyl)butan-2-yl]phenol?
The canonical SMILES for 2,3,4-tris[3-(2-methylphenyl)butan-2-yl]phenol is Cc1ccccc1C(C)C(C)c1ccc(O)c(C(C)C(C)c2ccccc2C)c1C(C)C(C)c1ccccc1C.
What is the InChIKey of 2,3,4-tris[3-(2-methylphenyl)butan-2-yl]phenol?
The InChIKey is LQMVQWQBVBEHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O/c1-24-16-10-13-19-33(24)27(4)28(5)36-22-23-37(40)39(32(9)30(7)35-21-15-12-18-26(35)3)38(36)31(8)29(6)34-20-14-11-17-25(34)2/h10-23,27-32,40H,1-9H3.
What are the key properties of 2,3,4-tris[3-(2-methylphenyl)butan-2-yl]phenol?
2,3,4-tris[3-(2-methylphenyl)butan-2-yl]phenol has a molecular weight of 532.81 g/mol, XLogP of 11.04, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris[3-(2-methylphenyl)butan-2-yl]phenol is sourced from PubChem (CID 67252041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).