(2,3-diphenylbenzoyl) 2,4,6-trimethylbenzoate

C29H24O3 — CID 87698575

IUPAC(2,3-diphenylbenzoyl) 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC(=O)c2cccc(-c3ccccc3)c2-c2ccccc2)c(C)c1
InChIInChI=1S/C29H24O3/c1-19-17-20(2)26(21(3)18-19)29(31)32-28(30)25-16-10-15-24(22-11-6-4-7-12-22)27(25)23-13-8-5-9-14-23/h4-18H,1-3H3
InChIKeyRPSANBHRFFXCSF-UHFFFAOYSA-N
MW420.51 g/mol
LogP6.94
Rot. Bonds4

About (2,3-diphenylbenzoyl) 2,4,6-trimethylbenzoate

(2,3-diphenylbenzoyl) 2,4,6-trimethylbenzoate (PubChem CID 87698575) has the molecular formula C29H24O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2,3-diphenylbenzoyl) 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name(2,3-diphenylbenzoyl) 2,4,6-trimethylbenzoate
PubChem CID87698575
Molecular FormulaC29H24O3
Molecular Weight420.51 g/mol
Exact Mass420.17
IUPAC Name(2,3-diphenylbenzoyl) 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC(=O)c2cccc(-c3ccccc3)c2-c2ccccc2)c(C)c1
InChIInChI=1S/C29H24O3/c1-19-17-20(2)26(21(3)18-19)29(31)32-28(30)25-16-10-15-24(22-11-6-4-7-12-22)27(25)23-13-8-5-9-14-23/h4-18H,1-3H3
InChIKeyRPSANBHRFFXCSF-UHFFFAOYSA-N
XLogP6.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-diphenylbenzoyl) 2,4,6-trimethylbenzoate?
The IUPAC name of (2,3-diphenylbenzoyl) 2,4,6-trimethylbenzoate (CID 87698575) is (2,3-diphenylbenzoyl) 2,4,6-trimethylbenzoate.
What is the SMILES notation for (2,3-diphenylbenzoyl) 2,4,6-trimethylbenzoate?
The canonical SMILES for (2,3-diphenylbenzoyl) 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OC(=O)c2cccc(-c3ccccc3)c2-c2ccccc2)c(C)c1.
What is the InChIKey of (2,3-diphenylbenzoyl) 2,4,6-trimethylbenzoate?
The InChIKey is RPSANBHRFFXCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O3/c1-19-17-20(2)26(21(3)18-19)29(31)32-28(30)25-16-10-15-24(22-11-6-4-7-12-22)27(25)23-13-8-5-9-14-23/h4-18H,1-3H3.
What are the key properties of (2,3-diphenylbenzoyl) 2,4,6-trimethylbenzoate?
(2,3-diphenylbenzoyl) 2,4,6-trimethylbenzoate has a molecular weight of 420.51 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diphenylbenzoyl) 2,4,6-trimethylbenzoate is sourced from PubChem (CID 87698575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).