2-[4-[(4-tert-butylphenyl)methyl]phenyl]-5-(1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione

C34H26N2O5 — CID 126699479

IUPAC2-[4-[(4-tert-butylphenyl)methyl]phenyl]-5-(1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione
SMILESCC(C)(C)c1ccc(Cc2ccc(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)NC6=O)cc4C3=O)cc2)cc1
InChIInChI=1S/C34H26N2O5/c1-34(2,3)23-10-4-19(5-11-23)16-20-6-12-24(13-7-20)36-32(40)26-15-9-22(18-28(26)33(36)41)29(37)21-8-14-25-27(17-21)31(39)35-30(25)38/h4-15,17-18H,16H2,1-3H3,(H,35,38,39)
InChIKeyGJJAABKUOSHYIC-UHFFFAOYSA-N
MW542.59 g/mol
LogP5.49
Rot. Bonds5

About 2-[4-[(4-tert-butylphenyl)methyl]phenyl]-5-(1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione

2-[4-[(4-tert-butylphenyl)methyl]phenyl]-5-(1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione (PubChem CID 126699479) has the molecular formula C34H26N2O5 and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-[4-[(4-tert-butylphenyl)methyl]phenyl]-5-(1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(4-tert-butylphenyl)methyl]phenyl]-5-(1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione
PubChem CID126699479
Molecular FormulaC34H26N2O5
Molecular Weight542.59 g/mol
Exact Mass542.18
IUPAC Name2-[4-[(4-tert-butylphenyl)methyl]phenyl]-5-(1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione
SMILESCC(C)(C)c1ccc(Cc2ccc(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)NC6=O)cc4C3=O)cc2)cc1
InChIInChI=1S/C34H26N2O5/c1-34(2,3)23-10-4-19(5-11-23)16-20-6-12-24(13-7-20)36-32(40)26-15-9-22(18-28(26)33(36)41)29(37)21-8-14-25-27(17-21)31(39)35-30(25)38/h4-15,17-18H,16H2,1-3H3,(H,35,38,39)
InChIKeyGJJAABKUOSHYIC-UHFFFAOYSA-N
XLogP5.49
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-dioxoisoindole-5-carbonyl)-2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 100990572
4-(5-tert-butyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211700
5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
CID 102076477
2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-5-[2-[4-[[4-(10,10-difluoro-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 91434664
5-(1,3-dioxoisoindol-5-yl)-2-[4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione
CID 166033731
2-tert-butyl-N-[4-[(4-tert-butylphenyl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 142023517
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2832508
5-(1,3-dioxoisoindole-5-carbonyl)-2-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yl]isoindole-1,3-dione
CID 143753111
butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522
2-(4-tert-butylphenyl)-5,6-dichloroisoindole-1,3-dione
CID 2738103
2-(4-fluorophenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 146122876

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-tert-butylphenyl)methyl]phenyl]-5-(1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione?
The IUPAC name of 2-[4-[(4-tert-butylphenyl)methyl]phenyl]-5-(1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione (CID 126699479) is 2-[4-[(4-tert-butylphenyl)methyl]phenyl]-5-(1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(4-tert-butylphenyl)methyl]phenyl]-5-(1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(4-tert-butylphenyl)methyl]phenyl]-5-(1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione is CC(C)(C)c1ccc(Cc2ccc(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)NC6=O)cc4C3=O)cc2)cc1.
What is the InChIKey of 2-[4-[(4-tert-butylphenyl)methyl]phenyl]-5-(1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione?
The InChIKey is GJJAABKUOSHYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2O5/c1-34(2,3)23-10-4-19(5-11-23)16-20-6-12-24(13-7-20)36-32(40)26-15-9-22(18-28(26)33(36)41)29(37)21-8-14-25-27(17-21)31(39)35-30(25)38/h4-15,17-18H,16H2,1-3H3,(H,35,38,39).
What are the key properties of 2-[4-[(4-tert-butylphenyl)methyl]phenyl]-5-(1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione?
2-[4-[(4-tert-butylphenyl)methyl]phenyl]-5-(1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione has a molecular weight of 542.59 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-tert-butylphenyl)methyl]phenyl]-5-(1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione is sourced from PubChem (CID 126699479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).