[(E)-[(4-fluorophenyl)-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate

C21H20FNO2 — CID 40549783

IUPAC[(E)-[(4-fluorophenyl)-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate
SMILESCc1ccc([C@@H]2C[C@H]2/C(=N\OC(=O)C2CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FNO2/c1-13-2-4-14(5-3-13)18-12-19(18)20(15-8-10-17(22)11-9-15)23-25-21(24)16-6-7-16/h2-5,8-11,16,18-19H,6-7,12H2,1H3/b23-20-/t18-,19+/m0/s1
InChIKeyNERKTQZFNARWSS-FTTJAJSTSA-N
MW337.39 g/mol
LogP4.60
Rot. Bonds5

About [(E)-[(4-fluorophenyl)-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate

[(E)-[(4-fluorophenyl)-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate (PubChem CID 40549783) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is [(E)-[(4-fluorophenyl)-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(E)-[(4-fluorophenyl)-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate
PubChem CID40549783
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name[(E)-[(4-fluorophenyl)-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate
SMILESCc1ccc([C@@H]2C[C@H]2/C(=N\OC(=O)C2CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FNO2/c1-13-2-4-14(5-3-13)18-12-19(18)20(15-8-10-17(22)11-9-15)23-25-21(24)16-6-7-16/h2-5,8-11,16,18-19H,6-7,12H2,1H3/b23-20-/t18-,19+/m0/s1
InChIKeyNERKTQZFNARWSS-FTTJAJSTSA-N
XLogP4.60
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.60
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 [(E)-[(4-fluorophenyl)-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate?
The IUPAC name of [(E)-[(4-fluorophenyl)-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate (CID 40549783) is [(E)-[(4-fluorophenyl)-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate.
What is the SMILES notation for [(E)-[(4-fluorophenyl)-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate?
The canonical SMILES for [(E)-[(4-fluorophenyl)-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate is Cc1ccc([C@@H]2C[C@H]2/C(=N\OC(=O)C2CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of [(E)-[(4-fluorophenyl)-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate?
The InChIKey is NERKTQZFNARWSS-FTTJAJSTSA-N. The full InChI is InChI=1S/C21H20FNO2/c1-13-2-4-14(5-3-13)18-12-19(18)20(15-8-10-17(22)11-9-15)23-25-21(24)16-6-7-16/h2-5,8-11,16,18-19H,6-7,12H2,1H3/b23-20-/t18-,19+/m0/s1.
What are the key properties of [(E)-[(4-fluorophenyl)-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate?
[(E)-[(4-fluorophenyl)-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate has a molecular weight of 337.39 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(4-fluorophenyl)-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate is sourced from PubChem (CID 40549783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).