2-tert-butyl-N-[4-[(4-tert-butylphenyl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide

C30H32N2O3 — CID 142023517

IUPAC2-tert-butyl-N-[4-[(4-tert-butylphenyl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)(C)c1ccc(Cc2ccc(NC(=O)c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)cc2)cc1
InChIInChI=1S/C30H32N2O3/c1-29(2,3)22-12-7-19(8-13-22)17-20-9-14-23(15-10-20)31-26(33)21-11-16-24-25(18-21)28(35)32(27(24)34)30(4,5)6/h7-16,18H,17H2,1-6H3,(H,31,33)
InChIKeyOYZBYUOFIXKOLP-UHFFFAOYSA-N
MW468.60 g/mol
LogP6.22
Rot. Bonds4

About 2-tert-butyl-N-[4-[(4-tert-butylphenyl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide

2-tert-butyl-N-[4-[(4-tert-butylphenyl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 142023517) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-tert-butyl-N-[4-[(4-tert-butylphenyl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[4-[(4-tert-butylphenyl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID142023517
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name2-tert-butyl-N-[4-[(4-tert-butylphenyl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)(C)c1ccc(Cc2ccc(NC(=O)c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)cc2)cc1
InChIInChI=1S/C30H32N2O3/c1-29(2,3)22-12-7-19(8-13-22)17-20-9-14-23(15-10-20)31-26(33)21-11-16-24-25(18-21)28(35)32(27(24)34)30(4,5)6/h7-16,18H,17H2,1-6H3,(H,31,33)
InChIKeyOYZBYUOFIXKOLP-UHFFFAOYSA-N
XLogP6.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea
CID 108873381
2-tert-butyl-N-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 2265071
2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 108766213
4-methyl-N-[4-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 2330632
2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108540464
4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzamide
CID 108873391
N-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 26268853
N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
CID 108540436
2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide
CID 108540454
2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(pyridin-4-ylmethyl)phenyl]isoindole-5-carboxamide
CID 112800408
2-tert-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7013506
2-tert-butyl-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide
CID 108934447

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[4-[(4-tert-butylphenyl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[4-[(4-tert-butylphenyl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide (CID 142023517) is 2-tert-butyl-N-[4-[(4-tert-butylphenyl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[4-[(4-tert-butylphenyl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[4-[(4-tert-butylphenyl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide is CC(C)(C)c1ccc(Cc2ccc(NC(=O)c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)cc2)cc1.
What is the InChIKey of 2-tert-butyl-N-[4-[(4-tert-butylphenyl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is OYZBYUOFIXKOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-29(2,3)22-12-7-19(8-13-22)17-20-9-14-23(15-10-20)31-26(33)21-11-16-24-25(18-21)28(35)32(27(24)34)30(4,5)6/h7-16,18H,17H2,1-6H3,(H,31,33).
What are the key properties of 2-tert-butyl-N-[4-[(4-tert-butylphenyl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?
2-tert-butyl-N-[4-[(4-tert-butylphenyl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[4-[(4-tert-butylphenyl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 142023517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).