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

C28H32N2O4 — CID 54076657

IUPAC3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(O)cc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H32N2O4/c1-27(2,3)22-15-18(16-23(24(22)32)28(4,5)6)26(34)30-19-9-7-17(8-10-19)25(33)29-20-11-13-21(31)14-12-20/h7-16,31-32H,1-6H3,(H,29,33)(H,30,34)
InChIKeyMKEKGXKBTUXSPQ-UHFFFAOYSA-N
MW460.57 g/mol
LogP6.20
Rot. Bonds4

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

3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide (PubChem CID 54076657) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide
PubChem CID54076657
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(O)cc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H32N2O4/c1-27(2,3)22-15-18(16-23(24(22)32)28(4,5)6)26(34)30-19-9-7-17(8-10-19)25(33)29-20-11-13-21(31)14-12-20/h7-16,31-32H,1-6H3,(H,29,33)(H,30,34)
InChIKeyMKEKGXKBTUXSPQ-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': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]-N-(4-hydroxyphenyl)benzamide
CID 54539199
ethyl 4-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzoate
CID 86605115
N-(4-tert-butylphenyl)-3,5-dihydroxybenzamide
CID 103891366
4-hydroxy-N-[4-(methylamino)phenyl]benzamide
CID 91493666
3,4-ditert-butyl-5-hydroxy-N-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]benzamide
CID 21460995
3-[(3,5-ditert-butyl-4-hydroxybenzoyl)amino]benzenesulfonic acid
CID 154377782
methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 3353390
3-bromo-N-[4-[(3-bromo-4-tert-butylbenzoyl)amino]phenyl]-4-tert-butylbenzamide
CID 3950836
4-amino-N-(4-hydroxyphenyl)benzamide;N-methylmethanamine;propane
CID 145495797
4-[(4-hydroxy-3,5-diiodobenzoyl)amino]benzoic acid
CID 3027490
4-hydroxy-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 24707724
3,5-ditert-butyl-4-hydroxy-N-(2,4,5-trichlorophenyl)benzamide
CID 134094104

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide?
The IUPAC name of 3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide (CID 54076657) is 3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide.
What is the SMILES notation for 3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide?
The canonical SMILES for 3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide is CC(C)(C)c1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(O)cc3)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide?
The InChIKey is MKEKGXKBTUXSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-27(2,3)22-15-18(16-23(24(22)32)28(4,5)6)26(34)30-19-9-7-17(8-10-19)25(33)29-20-11-13-21(31)14-12-20/h7-16,31-32H,1-6H3,(H,29,33)(H,30,34).
What are the key properties of 3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide?
3,5-ditert-butyl-4-hydroxy-N-[4-[(4-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 3,5-ditert-butyl-4-hydroxy-N-[4-[(4-hydroxyphenyl)carbamoyl]phenyl]benzamide is sourced from PubChem (CID 54076657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).