cis-(1R,3R)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-(1,1,2,2-tetrabromoethyl)cyclopropane-1-carboxylic acid

C22H19Br4NO3 — CID 70267785

About cis-(1R,3R)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-(1,1,2,2-tetrabromoethyl)cyclopropane-1-carboxylic acid

cis-(1R,3R)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-(1,1,2,2-tetrabromoethyl)cyclopropane-1-carboxylic acid (PubChem CID 70267785) has the molecular formula C22H19Br4NO3 and a molecular weight of 665.01 g/mol. Its IUPAC name is cis-(1R,3R)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-(1,1,2,2-tetrabromoethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3R)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-(1,1,2,2-tetrabromoethyl)cyclopropane-1-carboxylic acid
• PubChem CID: 70267785
• Molecular Formula: C22H19Br4NO3
• Molecular Weight: 665.01 g/mol
• Exact Mass: 660.81
• IUPAC Name: cis-(1R,3R)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-(1,1,2,2-tetrabromoethyl)cyclopropane-1-carboxylic acid
• SMILES: CC1(C)[C@@H](C(Br)(Br)C(Br)Br)[C@]1(C(=O)O)[C@@H](C#N)c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C22H19Br4NO3/c1-20(2)17(22(25,26)18(23)24)21(20,19(28)29)16(12-27)13-7-6-10-15(11-13)30-14-8-4-3-5-9-14/h3-11,16-18H,1-2H3,(H,28,29)/t16-,17+,21-/m0/s1
• InChIKey: ZSGBREAUTBDDKO-FVJLSDCUSA-N
• XLogP: 7.42
• TPSA: 70.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.01
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-(1,1,2,2-tetrabromoethyl)cyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,3R)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-(1,1,2,2-tetrabromoethyl)cyclopropane-1-carboxylic acid (CID 70267785) is cis-(1R,3R)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-(1,1,2,2-tetrabromoethyl)cyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3R)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-(1,1,2,2-tetrabromoethyl)cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3R)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-(1,1,2,2-tetrabromoethyl)cyclopropane-1-carboxylic acid is CC1(C)[C@@H](C(Br)(Br)C(Br)Br)[C@]1(C(=O)O)[C@@H](C#N)c1cccc(Oc2ccccc2)c1.

What is the InChIKey of cis-(1R,3R)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-(1,1,2,2-tetrabromoethyl)cyclopropane-1-carboxylic acid?

The InChIKey is ZSGBREAUTBDDKO-FVJLSDCUSA-N. The full InChI is InChI=1S/C22H19Br4NO3/c1-20(2)17(22(25,26)18(23)24)21(20,19(28)29)16(12-27)13-7-6-10-15(11-13)30-14-8-4-3-5-9-14/h3-11,16-18H,1-2H3,(H,28,29)/t16-,17+,21-/m0/s1.

What are the key properties of cis-(1R,3R)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-(1,1,2,2-tetrabromoethyl)cyclopropane-1-carboxylic acid?

cis-(1R,3R)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-(1,1,2,2-tetrabromoethyl)cyclopropane-1-carboxylic acid has a molecular weight of 665.01 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3R)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-(1,1,2,2-tetrabromoethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70267785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).