trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(E)-2-bromo-3-butan-2-yloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C27H28BrNO5 — CID 13372625

About trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(E)-2-bromo-3-butan-2-yloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(E)-2-bromo-3-butan-2-yloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 13372625) has the molecular formula C27H28BrNO5 and a molecular weight of 526.43 g/mol. Its IUPAC name is trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(E)-2-bromo-3-butan-2-yloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(E)-2-bromo-3-butan-2-yloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 13372625
• Molecular Formula: C27H28BrNO5
• Molecular Weight: 526.43 g/mol
• Exact Mass: 525.12
• IUPAC Name: trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(E)-2-bromo-3-butan-2-yloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: CCC(C)OC(=O)/C(Br)=C\[C@H]1[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
• InChI: InChI=1S/C27H28BrNO5/c1-5-17(2)32-25(30)22(28)15-21-24(27(21,3)4)26(31)34-23(16-29)18-10-9-13-20(14-18)33-19-11-7-6-8-12-19/h6-15,17,21,23-24H,5H2,1-4H3/b22-15+/t17?,21-,23+,24-/m0/s1
• InChIKey: CAUBYDMEJWKSQB-VIFMZNPZSA-N
• XLogP: 6.48
• TPSA: 85.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(E)-2-bromo-3-butan-2-yloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(E)-2-bromo-3-butan-2-yloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 13372625) is trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(E)-2-bromo-3-butan-2-yloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(E)-2-bromo-3-butan-2-yloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(E)-2-bromo-3-butan-2-yloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CCC(C)OC(=O)/C(Br)=C\[C@H]1[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C.

What is the InChIKey of trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(E)-2-bromo-3-butan-2-yloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is CAUBYDMEJWKSQB-VIFMZNPZSA-N. The full InChI is InChI=1S/C27H28BrNO5/c1-5-17(2)32-25(30)22(28)15-21-24(27(21,3)4)26(31)34-23(16-29)18-10-9-13-20(14-18)33-19-11-7-6-8-12-19/h6-15,17,21,23-24H,5H2,1-4H3/b22-15+/t17?,21-,23+,24-/m0/s1.

What are the key properties of trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(E)-2-bromo-3-butan-2-yloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?

trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(E)-2-bromo-3-butan-2-yloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 526.43 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(E)-2-bromo-3-butan-2-yloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 13372625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).