phenacyl 2-anilinobenzoate

C21H17NO3 — CID 607001

IUPACphenacyl 2-anilinobenzoate
SMILESO=C(COC(=O)c1ccccc1Nc1ccccc1)c1ccccc1
InChIInChI=1S/C21H17NO3/c23-20(16-9-3-1-4-10-16)15-25-21(24)18-13-7-8-14-19(18)22-17-11-5-2-6-12-17/h1-14,22H,15H2
InChIKeySMXZKDHWOXZJHE-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.47
Rot. Bonds6

About phenacyl 2-anilinobenzoate

phenacyl 2-anilinobenzoate (PubChem CID 607001) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is phenacyl 2-anilinobenzoate.

Molecular Properties

Compound Namephenacyl 2-anilinobenzoate
PubChem CID607001
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Namephenacyl 2-anilinobenzoate
SMILESO=C(COC(=O)c1ccccc1Nc1ccccc1)c1ccccc1
InChIInChI=1S/C21H17NO3/c23-20(16-9-3-1-4-10-16)15-25-21(24)18-13-7-8-14-19(18)22-17-11-5-2-6-12-17/h1-14,22H,15H2
InChIKeySMXZKDHWOXZJHE-UHFFFAOYSA-N
XLogP4.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenacyl 2-anilinobenzoate?
The IUPAC name of phenacyl 2-anilinobenzoate (CID 607001) is phenacyl 2-anilinobenzoate.
What is the SMILES notation for phenacyl 2-anilinobenzoate?
The canonical SMILES for phenacyl 2-anilinobenzoate is O=C(COC(=O)c1ccccc1Nc1ccccc1)c1ccccc1.
What is the InChIKey of phenacyl 2-anilinobenzoate?
The InChIKey is SMXZKDHWOXZJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c23-20(16-9-3-1-4-10-16)15-25-21(24)18-13-7-8-14-19(18)22-17-11-5-2-6-12-17/h1-14,22H,15H2.
What are the key properties of phenacyl 2-anilinobenzoate?
phenacyl 2-anilinobenzoate has a molecular weight of 331.37 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-anilinobenzoate is sourced from PubChem (CID 607001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).