5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxamide

C28H36N2O2 — CID 3846389

IUPAC5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxamide
SMILESCc1ccccc1Cn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(N)=O)c1C
InChIInChI=1S/C28H36N2O2/c1-17-11-9-10-12-19(17)16-30-18(2)21(26(29)32)15-24(30)20-13-22(27(3,4)5)25(31)23(14-20)28(6,7)8/h9-15,31H,16H2,1-8H3,(H2,29,32)
InChIKeyBQJWGNUOCLKRLR-UHFFFAOYSA-N
MW432.61 g/mol
LogP6.22
Rot. Bonds4

About 5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxamide

5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxamide (PubChem CID 3846389) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxamide
PubChem CID3846389
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxamide
SMILESCc1ccccc1Cn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(N)=O)c1C
InChIInChI=1S/C28H36N2O2/c1-17-11-9-10-12-19(17)16-30-18(2)21(26(29)32)15-24(30)20-13-22(27(3,4)5)25(31)23(14-20)28(6,7)8/h9-15,31H,16H2,1-8H3,(H2,29,32)
InChIKeyBQJWGNUOCLKRLR-UHFFFAOYSA-N
XLogP6.22
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxamide?
The IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxamide (CID 3846389) is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxamide is Cc1ccccc1Cn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(N)=O)c1C.
What is the InChIKey of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxamide?
The InChIKey is BQJWGNUOCLKRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-17-11-9-10-12-19(17)16-30-18(2)21(26(29)32)15-24(30)20-13-22(27(3,4)5)25(31)23(14-20)28(6,7)8/h9-15,31H,16H2,1-8H3,(H2,29,32).
What are the key properties of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxamide?
5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxamide has a molecular weight of 432.61 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 3846389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).