3,4-ditert-butyl-5-hydroxy-N-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]benzamide

C28H32N2O4 — CID 21460995

IUPAC3,4-ditert-butyl-5-hydroxy-N-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]benzamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccc(C(=O)Nc3ccccc3O)cc2)cc(O)c1C(C)(C)C
InChIInChI=1S/C28H32N2O4/c1-27(2,3)20-15-18(16-23(32)24(20)28(4,5)6)26(34)29-19-13-11-17(12-14-19)25(33)30-21-9-7-8-10-22(21)31/h7-16,31-32H,1-6H3,(H,29,34)(H,30,33)
InChIKeyGYKMUGDVIFJJLB-UHFFFAOYSA-N
MW460.57 g/mol
LogP6.20
Rot. Bonds4

About 3,4-ditert-butyl-5-hydroxy-N-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]benzamide

3,4-ditert-butyl-5-hydroxy-N-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]benzamide (PubChem CID 21460995) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 3,4-ditert-butyl-5-hydroxy-N-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4-ditert-butyl-5-hydroxy-N-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]benzamide
PubChem CID21460995
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name3,4-ditert-butyl-5-hydroxy-N-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]benzamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccc(C(=O)Nc3ccccc3O)cc2)cc(O)c1C(C)(C)C
InChIInChI=1S/C28H32N2O4/c1-27(2,3)20-15-18(16-23(32)24(20)28(4,5)6)26(34)29-19-13-11-17(12-14-19)25(33)30-21-9-7-8-10-22(21)31/h7-16,31-32H,1-6H3,(H,29,34)(H,30,33)
InChIKeyGYKMUGDVIFJJLB-UHFFFAOYSA-N
XLogP6.20
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-4'-methyl-2-naphthanilide
CID 77215
2'-{[(2-Hydroxy-5-methylphenyl)amino]carbonyl}-2-biphenylcarboxylic acid
CID 974840
4-tert-butyl-N-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)benzamide
CID 140896299
N-(4-tert-butylphenyl)-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide
CID 142616749
N-{4-[(4-hydroxyphenyl)carbamoyl]phenyl}-3-methylbenzamide
CID 1265012
2-Naphthalenecarboxamide, 3-hydroxy-N-(2-hydroxyphenyl)-
CID 85336
N-(2-hydroxy-4-methylphenyl)-2-methylbenzamide
CID 849286
Methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]phenyl]benzoyl]amino]benzoate
CID 11330160
4-acetamido-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 44454123
4-amino-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 44454532
2-[4-[[4-[(3-Hydroxyphenyl)methylcarbamoyl]anilino]methyl]phenyl]benzoic acid
CID 155557021
N-(2-hydroxy-4-methylphenyl)-2,2-diphenylacetamide
CID 8094616

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-5-hydroxy-N-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]benzamide?
The IUPAC name of 3,4-ditert-butyl-5-hydroxy-N-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]benzamide (CID 21460995) is 3,4-ditert-butyl-5-hydroxy-N-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]benzamide.
What is the SMILES notation for 3,4-ditert-butyl-5-hydroxy-N-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]benzamide?
The canonical SMILES for 3,4-ditert-butyl-5-hydroxy-N-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]benzamide is CC(C)(C)c1cc(C(=O)Nc2ccc(C(=O)Nc3ccccc3O)cc2)cc(O)c1C(C)(C)C.
What is the InChIKey of 3,4-ditert-butyl-5-hydroxy-N-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]benzamide?
The InChIKey is GYKMUGDVIFJJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-27(2,3)20-15-18(16-23(32)24(20)28(4,5)6)26(34)29-19-13-11-17(12-14-19)25(33)30-21-9-7-8-10-22(21)31/h7-16,31-32H,1-6H3,(H,29,34)(H,30,33).
What are the key properties of 3,4-ditert-butyl-5-hydroxy-N-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]benzamide?
3,4-ditert-butyl-5-hydroxy-N-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]benzamide has a molecular weight of 460.57 g/mol, XLogP of 6.20, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-5-hydroxy-N-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]benzamide is sourced from PubChem (CID 21460995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).