2-[2-hydroxy-4-(4-methylanilino)benzoyl]benzoic acid

C21H17NO4 — CID 21406390

IUPAC2-[2-hydroxy-4-(4-methylanilino)benzoyl]benzoic acid
SMILESCc1ccc(Nc2ccc(C(=O)c3ccccc3C(=O)O)c(O)c2)cc1
InChIInChI=1S/C21H17NO4/c1-13-6-8-14(9-7-13)22-15-10-11-18(19(23)12-15)20(24)16-4-2-3-5-17(16)21(25)26/h2-12,22-23H,1H3,(H,25,26)
InChIKeyQPHARHZLYSVMDP-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.37
Rot. Bonds5

About 2-[2-hydroxy-4-(4-methylanilino)benzoyl]benzoic acid

2-[2-hydroxy-4-(4-methylanilino)benzoyl]benzoic acid (PubChem CID 21406390) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[2-hydroxy-4-(4-methylanilino)benzoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-hydroxy-4-(4-methylanilino)benzoyl]benzoic acid
PubChem CID21406390
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name2-[2-hydroxy-4-(4-methylanilino)benzoyl]benzoic acid
SMILESCc1ccc(Nc2ccc(C(=O)c3ccccc3C(=O)O)c(O)c2)cc1
InChIInChI=1S/C21H17NO4/c1-13-6-8-14(9-7-13)22-15-10-11-18(19(23)12-15)20(24)16-4-2-3-5-17(16)21(25)26/h2-12,22-23H,1H3,(H,25,26)
InChIKeyQPHARHZLYSVMDP-UHFFFAOYSA-N
XLogP4.37
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-4-(4-methylanilino)benzoyl]benzoic acid?
The IUPAC name of 2-[2-hydroxy-4-(4-methylanilino)benzoyl]benzoic acid (CID 21406390) is 2-[2-hydroxy-4-(4-methylanilino)benzoyl]benzoic acid.
What is the SMILES notation for 2-[2-hydroxy-4-(4-methylanilino)benzoyl]benzoic acid?
The canonical SMILES for 2-[2-hydroxy-4-(4-methylanilino)benzoyl]benzoic acid is Cc1ccc(Nc2ccc(C(=O)c3ccccc3C(=O)O)c(O)c2)cc1.
What is the InChIKey of 2-[2-hydroxy-4-(4-methylanilino)benzoyl]benzoic acid?
The InChIKey is QPHARHZLYSVMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-13-6-8-14(9-7-13)22-15-10-11-18(19(23)12-15)20(24)16-4-2-3-5-17(16)21(25)26/h2-12,22-23H,1H3,(H,25,26).
What are the key properties of 2-[2-hydroxy-4-(4-methylanilino)benzoyl]benzoic acid?
2-[2-hydroxy-4-(4-methylanilino)benzoyl]benzoic acid has a molecular weight of 347.37 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-4-(4-methylanilino)benzoyl]benzoic acid is sourced from PubChem (CID 21406390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).