(4-methylphenyl) 3-phenylazete-2-carboxylate

C17H13NO2 — CID 68620111

IUPAC(4-methylphenyl) 3-phenylazete-2-carboxylate
SMILESCc1ccc(OC(=O)C2=NC=C2c2ccccc2)cc1
InChIInChI=1S/C17H13NO2/c1-12-7-9-14(10-8-12)20-17(19)16-15(11-18-16)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyWLIBZQNAUQAYFK-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.40
Rot. Bonds3

About (4-methylphenyl) 3-phenylazete-2-carboxylate

(4-methylphenyl) 3-phenylazete-2-carboxylate (PubChem CID 68620111) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is (4-methylphenyl) 3-phenylazete-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 3-phenylazete-2-carboxylate
PubChem CID68620111
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Name(4-methylphenyl) 3-phenylazete-2-carboxylate
SMILESCc1ccc(OC(=O)C2=NC=C2c2ccccc2)cc1
InChIInChI=1S/C17H13NO2/c1-12-7-9-14(10-8-12)20-17(19)16-15(11-18-16)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyWLIBZQNAUQAYFK-UHFFFAOYSA-N
XLogP3.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
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(4-phenylphenyl) 2-methylfuran-3-carboxylate
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[4-(5-methylpyrimidin-2-yl)phenyl] benzoate
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(4-methylphenyl) hydrogen carbonate
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CID 91606388
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3-phenylazete-2-carboxylate?
The IUPAC name of (4-methylphenyl) 3-phenylazete-2-carboxylate (CID 68620111) is (4-methylphenyl) 3-phenylazete-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) 3-phenylazete-2-carboxylate?
The canonical SMILES for (4-methylphenyl) 3-phenylazete-2-carboxylate is Cc1ccc(OC(=O)C2=NC=C2c2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl) 3-phenylazete-2-carboxylate?
The InChIKey is WLIBZQNAUQAYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2/c1-12-7-9-14(10-8-12)20-17(19)16-15(11-18-16)13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of (4-methylphenyl) 3-phenylazete-2-carboxylate?
(4-methylphenyl) 3-phenylazete-2-carboxylate has a molecular weight of 263.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3-phenylazete-2-carboxylate is sourced from PubChem (CID 68620111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).