[3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate

C27H21NO4 — CID 46187632

IUPAC[3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1cccc(OC(=O)c2ccccc2C)c1-c1ccccn1
InChIInChI=1S/C27H21NO4/c1-18-10-3-5-12-20(18)26(29)31-23-15-9-16-24(25(23)22-14-7-8-17-28-22)32-27(30)21-13-6-4-11-19(21)2/h3-17H,1-2H3
InChIKeyULHHKLLWUDIIFK-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.80
Rot. Bonds5

About [3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate

[3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate (PubChem CID 46187632) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is [3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate
PubChem CID46187632
Molecular FormulaC27H21NO4
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name[3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1cccc(OC(=O)c2ccccc2C)c1-c1ccccn1
InChIInChI=1S/C27H21NO4/c1-18-10-3-5-12-20(18)26(29)31-23-15-9-16-24(25(23)22-14-7-8-17-28-22)32-27(30)21-13-6-4-11-19(21)2/h3-17H,1-2H3
InChIKeyULHHKLLWUDIIFK-UHFFFAOYSA-N
XLogP5.80
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate?
The IUPAC name of [3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate (CID 46187632) is [3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate.
What is the SMILES notation for [3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate?
The canonical SMILES for [3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate is Cc1ccccc1C(=O)Oc1cccc(OC(=O)c2ccccc2C)c1-c1ccccn1.
What is the InChIKey of [3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate?
The InChIKey is ULHHKLLWUDIIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4/c1-18-10-3-5-12-20(18)26(29)31-23-15-9-16-24(25(23)22-14-7-8-17-28-22)32-27(30)21-13-6-4-11-19(21)2/h3-17H,1-2H3.
What are the key properties of [3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate?
[3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate has a molecular weight of 423.47 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate is sourced from PubChem (CID 46187632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).