(propan-2-ylideneamino) 4-phenylbenzoate

C16H15NO2 — CID 702521

IUPAC(propan-2-ylideneamino) 4-phenylbenzoate
SMILESCC(C)=NOC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H15NO2/c1-12(2)17-19-16(18)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyFLCIETSVEMHMGX-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.91
Rot. Bonds3

About (propan-2-ylideneamino) 4-phenylbenzoate

(propan-2-ylideneamino) 4-phenylbenzoate (PubChem CID 702521) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is (propan-2-ylideneamino) 4-phenylbenzoate.

Molecular Properties

Compound Name(propan-2-ylideneamino) 4-phenylbenzoate
PubChem CID702521
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name(propan-2-ylideneamino) 4-phenylbenzoate
SMILESCC(C)=NOC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H15NO2/c1-12(2)17-19-16(18)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyFLCIETSVEMHMGX-UHFFFAOYSA-N
XLogP3.91
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (propan-2-ylideneamino) 4-phenylbenzoate?
The IUPAC name of (propan-2-ylideneamino) 4-phenylbenzoate (CID 702521) is (propan-2-ylideneamino) 4-phenylbenzoate.
What is the SMILES notation for (propan-2-ylideneamino) 4-phenylbenzoate?
The canonical SMILES for (propan-2-ylideneamino) 4-phenylbenzoate is CC(C)=NOC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (propan-2-ylideneamino) 4-phenylbenzoate?
The InChIKey is FLCIETSVEMHMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-12(2)17-19-16(18)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,1-2H3.
What are the key properties of (propan-2-ylideneamino) 4-phenylbenzoate?
(propan-2-ylideneamino) 4-phenylbenzoate has a molecular weight of 253.30 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) 4-phenylbenzoate is sourced from PubChem (CID 702521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).