4-[4-[4-(4-carboxyphenyl)-3-methylphenyl]-2-methylphenyl]benzoic acid

C28H22O4 — CID 122378741

IUPAC4-[4-[4-(4-carboxyphenyl)-3-methylphenyl]-2-methylphenyl]benzoic acid
SMILESCc1cc(-c2ccc(-c3ccc(C(=O)O)cc3)c(C)c2)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H22O4/c1-17-15-23(11-13-25(17)19-3-7-21(8-4-19)27(29)30)24-12-14-26(18(2)16-24)20-5-9-22(10-6-20)28(31)32/h3-16H,1-2H3,(H,29,30)(H,31,32)
InChIKeyBVGRZCJELKDZJS-UHFFFAOYSA-N
MW422.48 g/mol
LogP6.70
Rot. Bonds5

About 4-[4-[4-(4-carboxyphenyl)-3-methylphenyl]-2-methylphenyl]benzoic acid

4-[4-[4-(4-carboxyphenyl)-3-methylphenyl]-2-methylphenyl]benzoic acid (PubChem CID 122378741) has the molecular formula C28H22O4 and a molecular weight of 422.48 g/mol. Its IUPAC name is 4-[4-[4-(4-carboxyphenyl)-3-methylphenyl]-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-(4-carboxyphenyl)-3-methylphenyl]-2-methylphenyl]benzoic acid
PubChem CID122378741
Molecular FormulaC28H22O4
Molecular Weight422.48 g/mol
Exact Mass422.15
IUPAC Name4-[4-[4-(4-carboxyphenyl)-3-methylphenyl]-2-methylphenyl]benzoic acid
SMILESCc1cc(-c2ccc(-c3ccc(C(=O)O)cc3)c(C)c2)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H22O4/c1-17-15-23(11-13-25(17)19-3-7-21(8-4-19)27(29)30)24-12-14-26(18(2)16-24)20-5-9-22(10-6-20)28(31)32/h3-16H,1-2H3,(H,29,30)(H,31,32)
InChIKeyBVGRZCJELKDZJS-UHFFFAOYSA-N
XLogP6.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-carboxyphenyl)-3-methylphenyl]-2-methylphenyl]benzoic acid?
The IUPAC name of 4-[4-[4-(4-carboxyphenyl)-3-methylphenyl]-2-methylphenyl]benzoic acid (CID 122378741) is 4-[4-[4-(4-carboxyphenyl)-3-methylphenyl]-2-methylphenyl]benzoic acid.
What is the SMILES notation for 4-[4-[4-(4-carboxyphenyl)-3-methylphenyl]-2-methylphenyl]benzoic acid?
The canonical SMILES for 4-[4-[4-(4-carboxyphenyl)-3-methylphenyl]-2-methylphenyl]benzoic acid is Cc1cc(-c2ccc(-c3ccc(C(=O)O)cc3)c(C)c2)ccc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[4-(4-carboxyphenyl)-3-methylphenyl]-2-methylphenyl]benzoic acid?
The InChIKey is BVGRZCJELKDZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O4/c1-17-15-23(11-13-25(17)19-3-7-21(8-4-19)27(29)30)24-12-14-26(18(2)16-24)20-5-9-22(10-6-20)28(31)32/h3-16H,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 4-[4-[4-(4-carboxyphenyl)-3-methylphenyl]-2-methylphenyl]benzoic acid?
4-[4-[4-(4-carboxyphenyl)-3-methylphenyl]-2-methylphenyl]benzoic acid has a molecular weight of 422.48 g/mol, XLogP of 6.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-carboxyphenyl)-3-methylphenyl]-2-methylphenyl]benzoic acid is sourced from PubChem (CID 122378741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).