5-methyl-2-trityl-1,2-benzoxazol-3-one

C27H21NO2 — CID 67151446

IUPAC5-methyl-2-trityl-1,2-benzoxazol-3-one
SMILESCc1ccc2on(C(c3ccccc3)(c3ccccc3)c3ccccc3)c(=O)c2c1
InChIInChI=1S/C27H21NO2/c1-20-17-18-25-24(19-20)26(29)28(30-25)27(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-19H,1H3
InChIKeyQGTLANCXCAIGCD-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.74
Rot. Bonds4

About 5-methyl-2-trityl-1,2-benzoxazol-3-one

5-methyl-2-trityl-1,2-benzoxazol-3-one (PubChem CID 67151446) has the molecular formula C27H21NO2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 5-methyl-2-trityl-1,2-benzoxazol-3-one.

Molecular Properties

Compound Name5-methyl-2-trityl-1,2-benzoxazol-3-one
PubChem CID67151446
Molecular FormulaC27H21NO2
Molecular Weight391.47 g/mol
Exact Mass391.16
IUPAC Name5-methyl-2-trityl-1,2-benzoxazol-3-one
SMILESCc1ccc2on(C(c3ccccc3)(c3ccccc3)c3ccccc3)c(=O)c2c1
InChIInChI=1S/C27H21NO2/c1-20-17-18-25-24(19-20)26(29)28(30-25)27(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-19H,1H3
InChIKeyQGTLANCXCAIGCD-UHFFFAOYSA-N
XLogP5.74
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-trityl-1,2-benzoxazol-3-one?
The IUPAC name of 5-methyl-2-trityl-1,2-benzoxazol-3-one (CID 67151446) is 5-methyl-2-trityl-1,2-benzoxazol-3-one.
What is the SMILES notation for 5-methyl-2-trityl-1,2-benzoxazol-3-one?
The canonical SMILES for 5-methyl-2-trityl-1,2-benzoxazol-3-one is Cc1ccc2on(C(c3ccccc3)(c3ccccc3)c3ccccc3)c(=O)c2c1.
What is the InChIKey of 5-methyl-2-trityl-1,2-benzoxazol-3-one?
The InChIKey is QGTLANCXCAIGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO2/c1-20-17-18-25-24(19-20)26(29)28(30-25)27(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-19H,1H3.
What are the key properties of 5-methyl-2-trityl-1,2-benzoxazol-3-one?
5-methyl-2-trityl-1,2-benzoxazol-3-one has a molecular weight of 391.47 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-trityl-1,2-benzoxazol-3-one is sourced from PubChem (CID 67151446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).