[1-[(E)-3-phenyliminoprop-1-enyl]naphthalen-2-yl] acetate

C21H17NO2 — CID 5374846

IUPAC[1-[(E)-3-phenyliminoprop-1-enyl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2ccccc2c1/C=C/C=N/c1ccccc1
InChIInChI=1S/C21H17NO2/c1-16(23)24-21-14-13-17-8-5-6-11-19(17)20(21)12-7-15-22-18-9-3-2-4-10-18/h2-15H,1H3/b12-7+,22-15+
InChIKeyAAZHSKWBNKPJED-GIDDJLOASA-N
MW315.37 g/mol
LogP5.18
Rot. Bonds4

About [1-[(E)-3-phenyliminoprop-1-enyl]naphthalen-2-yl] acetate

[1-[(E)-3-phenyliminoprop-1-enyl]naphthalen-2-yl] acetate (PubChem CID 5374846) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is [1-[(E)-3-phenyliminoprop-1-enyl]naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[1-[(E)-3-phenyliminoprop-1-enyl]naphthalen-2-yl] acetate
PubChem CID5374846
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name[1-[(E)-3-phenyliminoprop-1-enyl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2ccccc2c1/C=C/C=N/c1ccccc1
InChIInChI=1S/C21H17NO2/c1-16(23)24-21-14-13-17-8-5-6-11-19(17)20(21)12-7-15-22-18-9-3-2-4-10-18/h2-15H,1H3/b12-7+,22-15+
InChIKeyAAZHSKWBNKPJED-GIDDJLOASA-N
XLogP5.18
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.37
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(E)-3-phenyliminoprop-1-enyl]naphthalen-2-yl] acetate?
The IUPAC name of [1-[(E)-3-phenyliminoprop-1-enyl]naphthalen-2-yl] acetate (CID 5374846) is [1-[(E)-3-phenyliminoprop-1-enyl]naphthalen-2-yl] acetate.
What is the SMILES notation for [1-[(E)-3-phenyliminoprop-1-enyl]naphthalen-2-yl] acetate?
The canonical SMILES for [1-[(E)-3-phenyliminoprop-1-enyl]naphthalen-2-yl] acetate is CC(=O)Oc1ccc2ccccc2c1/C=C/C=N/c1ccccc1.
What is the InChIKey of [1-[(E)-3-phenyliminoprop-1-enyl]naphthalen-2-yl] acetate?
The InChIKey is AAZHSKWBNKPJED-GIDDJLOASA-N. The full InChI is InChI=1S/C21H17NO2/c1-16(23)24-21-14-13-17-8-5-6-11-19(17)20(21)12-7-15-22-18-9-3-2-4-10-18/h2-15H,1H3/b12-7+,22-15+.
What are the key properties of [1-[(E)-3-phenyliminoprop-1-enyl]naphthalen-2-yl] acetate?
[1-[(E)-3-phenyliminoprop-1-enyl]naphthalen-2-yl] acetate has a molecular weight of 315.37 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-3-phenyliminoprop-1-enyl]naphthalen-2-yl] acetate is sourced from PubChem (CID 5374846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).