[(E)-[(4-bromophenyl)-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate

C20H17BrClNO2 — CID 40822686

IUPAC[(E)-[(4-bromophenyl)-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate
SMILESO=C(O/N=C(/c1ccc(Br)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C20H17BrClNO2/c21-15-7-3-13(4-8-15)19(23-25-20(24)14-1-2-14)18-11-17(18)12-5-9-16(22)10-6-12/h3-10,14,17-18H,1-2,11H2/b23-19-/t17-,18-/m1/s1
InChIKeyXKQSPHMBCFUQNJ-BSYQWNDESA-N
MW418.72 g/mol
LogP5.56
Rot. Bonds5

About [(E)-[(4-bromophenyl)-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate

[(E)-[(4-bromophenyl)-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate (PubChem CID 40822686) has the molecular formula C20H17BrClNO2 and a molecular weight of 418.72 g/mol. Its IUPAC name is [(E)-[(4-bromophenyl)-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(E)-[(4-bromophenyl)-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate
PubChem CID40822686
Molecular FormulaC20H17BrClNO2
Molecular Weight418.72 g/mol
Exact Mass417.01
IUPAC Name[(E)-[(4-bromophenyl)-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate
SMILESO=C(O/N=C(/c1ccc(Br)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C20H17BrClNO2/c21-15-7-3-13(4-8-15)19(23-25-20(24)14-1-2-14)18-11-17(18)12-5-9-16(22)10-6-12/h3-10,14,17-18H,1-2,11H2/b23-19-/t17-,18-/m1/s1
InChIKeyXKQSPHMBCFUQNJ-BSYQWNDESA-N
XLogP5.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.72
LogP ≤ 55.56
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-bromophenyl)-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate?
The IUPAC name of [(E)-[(4-bromophenyl)-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate (CID 40822686) is [(E)-[(4-bromophenyl)-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate.
What is the SMILES notation for [(E)-[(4-bromophenyl)-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate?
The canonical SMILES for [(E)-[(4-bromophenyl)-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate is O=C(O/N=C(/c1ccc(Br)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1)C1CC1.
What is the InChIKey of [(E)-[(4-bromophenyl)-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate?
The InChIKey is XKQSPHMBCFUQNJ-BSYQWNDESA-N. The full InChI is InChI=1S/C20H17BrClNO2/c21-15-7-3-13(4-8-15)19(23-25-20(24)14-1-2-14)18-11-17(18)12-5-9-16(22)10-6-12/h3-10,14,17-18H,1-2,11H2/b23-19-/t17-,18-/m1/s1.
What are the key properties of [(E)-[(4-bromophenyl)-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate?
[(E)-[(4-bromophenyl)-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate has a molecular weight of 418.72 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(4-bromophenyl)-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methylidene]amino] cyclopropanecarboxylate is sourced from PubChem (CID 40822686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).