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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).