3-(3,5-ditert-butyl-4-hydroxyanilino)-4-methylbenzoic acid

C22H29NO3 — CID 15340642

IUPAC3-(3,5-ditert-butyl-4-hydroxyanilino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H29NO3/c1-13-8-9-14(20(25)26)10-18(13)23-15-11-16(21(2,3)4)19(24)17(12-15)22(5,6)7/h8-12,23-24H,1-7H3,(H,25,26)
InChIKeyYNOCEYFQLDSUDY-UHFFFAOYSA-N
MW355.48 g/mol
LogP5.74
Rot. Bonds3

About 3-(3,5-ditert-butyl-4-hydroxyanilino)-4-methylbenzoic acid

3-(3,5-ditert-butyl-4-hydroxyanilino)-4-methylbenzoic acid (PubChem CID 15340642) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyanilino)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyanilino)-4-methylbenzoic acid
PubChem CID15340642
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyanilino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H29NO3/c1-13-8-9-14(20(25)26)10-18(13)23-15-11-16(21(2,3)4)19(24)17(12-15)22(5,6)7/h8-12,23-24H,1-7H3,(H,25,26)
InChIKeyYNOCEYFQLDSUDY-UHFFFAOYSA-N
XLogP5.74
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 3-(3,5-ditert-butyl-4-hydroxyanilino)-4-methylbenzoic acid 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 3-(3,5-ditert-butyl-4-hydroxyanilino)-4-methylbenzoic acid?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyanilino)-4-methylbenzoic acid (CID 15340642) is 3-(3,5-ditert-butyl-4-hydroxyanilino)-4-methylbenzoic acid.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyanilino)-4-methylbenzoic acid?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyanilino)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyanilino)-4-methylbenzoic acid?
The InChIKey is YNOCEYFQLDSUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-13-8-9-14(20(25)26)10-18(13)23-15-11-16(21(2,3)4)19(24)17(12-15)22(5,6)7/h8-12,23-24H,1-7H3,(H,25,26).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyanilino)-4-methylbenzoic acid?
3-(3,5-ditert-butyl-4-hydroxyanilino)-4-methylbenzoic acid has a molecular weight of 355.48 g/mol, XLogP of 5.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyanilino)-4-methylbenzoic acid is sourced from PubChem (CID 15340642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).