2-methyl-3,5-bis(4-propan-2-ylphenyl)terephthalic acid

C27H28O4 — CID 88777834

IUPAC2-methyl-3,5-bis(4-propan-2-ylphenyl)terephthalic acid
SMILESCc1c(C(=O)O)cc(-c2ccc(C(C)C)cc2)c(C(=O)O)c1-c1ccc(C(C)C)cc1
InChIInChI=1S/C27H28O4/c1-15(2)18-6-10-20(11-7-18)23-14-22(26(28)29)17(5)24(25(23)27(30)31)21-12-8-19(9-13-21)16(3)4/h6-16H,1-5H3,(H,28,29)(H,30,31)
InChIKeyMKGGYMSHUOBXIS-UHFFFAOYSA-N
MW416.52 g/mol
LogP6.97
Rot. Bonds6

About 2-methyl-3,5-bis(4-propan-2-ylphenyl)terephthalic acid

2-methyl-3,5-bis(4-propan-2-ylphenyl)terephthalic acid (PubChem CID 88777834) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-methyl-3,5-bis(4-propan-2-ylphenyl)terephthalic acid.

Molecular Properties

Compound Name2-methyl-3,5-bis(4-propan-2-ylphenyl)terephthalic acid
PubChem CID88777834
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name2-methyl-3,5-bis(4-propan-2-ylphenyl)terephthalic acid
SMILESCc1c(C(=O)O)cc(-c2ccc(C(C)C)cc2)c(C(=O)O)c1-c1ccc(C(C)C)cc1
InChIInChI=1S/C27H28O4/c1-15(2)18-6-10-20(11-7-18)23-14-22(26(28)29)17(5)24(25(23)27(30)31)21-12-8-19(9-13-21)16(3)4/h6-16H,1-5H3,(H,28,29)(H,30,31)
InChIKeyMKGGYMSHUOBXIS-UHFFFAOYSA-N
XLogP6.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,5-tris(4-methylphenyl)phthalic acid
CID 19903031
4-methyl-3-(4-propan-2-ylphenyl)benzoic acid
CID 67519519
2-(dimethylamino)-6-propan-2-yl-4-(4-propan-2-ylphenyl)pyridine-3-carboxylic acid
CID 82220513
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
4-chloro-3-(4-propan-2-ylphenyl)benzoic acid
CID 82124138
1-(3-phenyl-6-propan-2-ylazulen-1-yl)ethanone
CID 102213897
3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid
CID 139771660
4-amino-2-(4-propan-2-ylphenyl)-1H-pyrrole-3-carboxylic acid
CID 82294197
2,5-bis(4-propan-2-ylphenyl)benzene-1,4-diol
CID 121300355
2,8-dioxo-10-(4-propan-2-ylphenyl)pyrano[2,3-f]chromene-3,9-dicarboxylic acid
CID 175358627
5-methyl-6-phenylbenzene-1,2,3,4-tetracarboxylic acid
CID 175443870
1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
CID 143857654

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,5-bis(4-propan-2-ylphenyl)terephthalic acid?
The IUPAC name of 2-methyl-3,5-bis(4-propan-2-ylphenyl)terephthalic acid (CID 88777834) is 2-methyl-3,5-bis(4-propan-2-ylphenyl)terephthalic acid.
What is the SMILES notation for 2-methyl-3,5-bis(4-propan-2-ylphenyl)terephthalic acid?
The canonical SMILES for 2-methyl-3,5-bis(4-propan-2-ylphenyl)terephthalic acid is Cc1c(C(=O)O)cc(-c2ccc(C(C)C)cc2)c(C(=O)O)c1-c1ccc(C(C)C)cc1.
What is the InChIKey of 2-methyl-3,5-bis(4-propan-2-ylphenyl)terephthalic acid?
The InChIKey is MKGGYMSHUOBXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O4/c1-15(2)18-6-10-20(11-7-18)23-14-22(26(28)29)17(5)24(25(23)27(30)31)21-12-8-19(9-13-21)16(3)4/h6-16H,1-5H3,(H,28,29)(H,30,31).
What are the key properties of 2-methyl-3,5-bis(4-propan-2-ylphenyl)terephthalic acid?
2-methyl-3,5-bis(4-propan-2-ylphenyl)terephthalic acid has a molecular weight of 416.52 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,5-bis(4-propan-2-ylphenyl)terephthalic acid is sourced from PubChem (CID 88777834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).