(4-acetylphenyl) 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate

C29H27NO5 — CID 70494789

IUPAC(4-acetylphenyl) 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2cccc3c2C(=O)N(c2c(C(C)C)cccc2C(C)C)C3=O)cc1
InChIInChI=1S/C29H27NO5/c1-16(2)21-8-6-9-22(17(3)4)26(21)30-27(32)23-10-7-11-24(25(23)28(30)33)29(34)35-20-14-12-19(13-15-20)18(5)31/h6-17H,1-5H3
InChIKeyVZTXGRKFHMHGQU-UHFFFAOYSA-N
MW469.54 g/mol
LogP6.16
Rot. Bonds6

About (4-acetylphenyl) 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate

(4-acetylphenyl) 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate (PubChem CID 70494789) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is (4-acetylphenyl) 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate
PubChem CID70494789
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Name(4-acetylphenyl) 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2cccc3c2C(=O)N(c2c(C(C)C)cccc2C(C)C)C3=O)cc1
InChIInChI=1S/C29H27NO5/c1-16(2)21-8-6-9-22(17(3)4)26(21)30-27(32)23-10-7-11-24(25(23)28(30)33)29(34)35-20-14-12-19(13-15-20)18(5)31/h6-17H,1-5H3
InChIKeyVZTXGRKFHMHGQU-UHFFFAOYSA-N
XLogP6.16
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate?
The IUPAC name of (4-acetylphenyl) 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate (CID 70494789) is (4-acetylphenyl) 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate.
What is the SMILES notation for (4-acetylphenyl) 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate?
The canonical SMILES for (4-acetylphenyl) 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate is CC(=O)c1ccc(OC(=O)c2cccc3c2C(=O)N(c2c(C(C)C)cccc2C(C)C)C3=O)cc1.
What is the InChIKey of (4-acetylphenyl) 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate?
The InChIKey is VZTXGRKFHMHGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO5/c1-16(2)21-8-6-9-22(17(3)4)26(21)30-27(32)23-10-7-11-24(25(23)28(30)33)29(34)35-20-14-12-19(13-15-20)18(5)31/h6-17H,1-5H3.
What are the key properties of (4-acetylphenyl) 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate?
(4-acetylphenyl) 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate is sourced from PubChem (CID 70494789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).