[(E)-1-(4-methylphenyl)propylideneamino] 4-propan-2-yloxybenzoate

C20H23NO3 — CID 5412285

IUPAC[(E)-1-(4-methylphenyl)propylideneamino] 4-propan-2-yloxybenzoate
SMILESCC/C(=N\OC(=O)c1ccc(OC(C)C)cc1)c1ccc(C)cc1
InChIInChI=1S/C20H23NO3/c1-5-19(16-8-6-15(4)7-9-16)21-24-20(22)17-10-12-18(13-11-17)23-14(2)3/h6-14H,5H2,1-4H3/b21-19+
InChIKeyVLLKAGFSNNHPGB-XUTLUUPISA-N
MW325.41 g/mol
LogP4.75
Rot. Bonds6

About [(E)-1-(4-methylphenyl)propylideneamino] 4-propan-2-yloxybenzoate

[(E)-1-(4-methylphenyl)propylideneamino] 4-propan-2-yloxybenzoate (PubChem CID 5412285) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [(E)-1-(4-methylphenyl)propylideneamino] 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[(E)-1-(4-methylphenyl)propylideneamino] 4-propan-2-yloxybenzoate
PubChem CID5412285
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[(E)-1-(4-methylphenyl)propylideneamino] 4-propan-2-yloxybenzoate
SMILESCC/C(=N\OC(=O)c1ccc(OC(C)C)cc1)c1ccc(C)cc1
InChIInChI=1S/C20H23NO3/c1-5-19(16-8-6-15(4)7-9-16)21-24-20(22)17-10-12-18(13-11-17)23-14(2)3/h6-14H,5H2,1-4H3/b21-19+
InChIKeyVLLKAGFSNNHPGB-XUTLUUPISA-N
XLogP4.75
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(E)-1-(4-methylphenyl)propylideneamino] 4-propan-2-yloxybenzoate?
The IUPAC name of [(E)-1-(4-methylphenyl)propylideneamino] 4-propan-2-yloxybenzoate (CID 5412285) is [(E)-1-(4-methylphenyl)propylideneamino] 4-propan-2-yloxybenzoate.
What is the SMILES notation for [(E)-1-(4-methylphenyl)propylideneamino] 4-propan-2-yloxybenzoate?
The canonical SMILES for [(E)-1-(4-methylphenyl)propylideneamino] 4-propan-2-yloxybenzoate is CC/C(=N\OC(=O)c1ccc(OC(C)C)cc1)c1ccc(C)cc1.
What is the InChIKey of [(E)-1-(4-methylphenyl)propylideneamino] 4-propan-2-yloxybenzoate?
The InChIKey is VLLKAGFSNNHPGB-XUTLUUPISA-N. The full InChI is InChI=1S/C20H23NO3/c1-5-19(16-8-6-15(4)7-9-16)21-24-20(22)17-10-12-18(13-11-17)23-14(2)3/h6-14H,5H2,1-4H3/b21-19+.
What are the key properties of [(E)-1-(4-methylphenyl)propylideneamino] 4-propan-2-yloxybenzoate?
[(E)-1-(4-methylphenyl)propylideneamino] 4-propan-2-yloxybenzoate has a molecular weight of 325.41 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-methylphenyl)propylideneamino] 4-propan-2-yloxybenzoate is sourced from PubChem (CID 5412285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).