2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid

C25H24O4 — CID 150580574

IUPAC2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid
SMILESCc1cc(-c2ccccc2C(=O)O)c(-c2ccccc2C(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C25H24O4/c1-15-13-20(16-9-5-7-11-18(16)23(26)27)22(21(14-15)25(2,3)4)17-10-6-8-12-19(17)24(28)29/h5-14H,1-4H3,(H,26,27)(H,28,29)
InChIKeyINSWCQWHRJNEPX-UHFFFAOYSA-N
MW388.46 g/mol
LogP6.02
Rot. Bonds4

About 2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid

2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid (PubChem CID 150580574) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid
PubChem CID150580574
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Name2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid
SMILESCc1cc(-c2ccccc2C(=O)O)c(-c2ccccc2C(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C25H24O4/c1-15-13-20(16-9-5-7-11-18(16)23(26)27)22(21(14-15)25(2,3)4)17-10-6-8-12-19(17)24(28)29/h5-14H,1-4H3,(H,26,27)(H,28,29)
InChIKeyINSWCQWHRJNEPX-UHFFFAOYSA-N
XLogP6.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-tert-butyl-3,6-dihydroxyphenyl)benzoic acid
CID 142631283
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
2-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 101121393
2,5-bis(2-carboxyphenyl)terephthalic acid
CID 15619214
3-tert-butyl-2-hydroxy-5-methylbenzoic acid
CID 3736139
2-tert-butyl-4-methyl-6-phenylphenol
CID 14315744
2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid
CID 18692681
4-tert-butyl-2-(2-methylphenyl)benzoic acid
CID 20627859
2-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid
CID 15354514
2-(2-iodophenyl)-5-methylbenzene-1,3-dicarboxylic acid
CID 150412347
2-(2-carbamoyl-6-methylphenyl)benzoic acid
CID 170993072
2-[3,5-bis(2-carboxyphenyl)phenyl]benzoic acid
CID 21428532

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid?
The IUPAC name of 2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid (CID 150580574) is 2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid.
What is the SMILES notation for 2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid?
The canonical SMILES for 2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid is Cc1cc(-c2ccccc2C(=O)O)c(-c2ccccc2C(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid?
The InChIKey is INSWCQWHRJNEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-15-13-20(16-9-5-7-11-18(16)23(26)27)22(21(14-15)25(2,3)4)17-10-6-8-12-19(17)24(28)29/h5-14H,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid?
2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid has a molecular weight of 388.46 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid is sourced from PubChem (CID 150580574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).