trans-[cyano-(3-cyclohexa-1,5-dien-1-yloxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C22H21Cl2NO3 — CID 140652811

About trans-[cyano-(3-cyclohexa-1,5-dien-1-yloxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-[cyano-(3-cyclohexa-1,5-dien-1-yloxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 140652811) has the molecular formula C22H21Cl2NO3 and a molecular weight of 418.32 g/mol. Its IUPAC name is trans-[cyano-(3-cyclohexa-1,5-dien-1-yloxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[cyano-(3-cyclohexa-1,5-dien-1-yloxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 140652811
• Molecular Formula: C22H21Cl2NO3
• Molecular Weight: 418.32 g/mol
• Exact Mass: 417.09
• IUPAC Name: trans-[cyano-(3-cyclohexa-1,5-dien-1-yloxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)OC(C#N)c1cccc(OC2=CCCC=C2)c1
• InChI: InChI=1S/C22H21Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h4,6-12,17-18,20H,3,5H2,1-2H3/t17-,18?,20-/m1/s1
• InChIKey: NWYYCRAYLNRMJQ-IMBCPYESSA-N
• XLogP: 6.00
• TPSA: 59.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.32
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-[cyano-(3-cyclohexa-1,5-dien-1-yloxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of trans-[cyano-(3-cyclohexa-1,5-dien-1-yloxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 140652811) is trans-[cyano-(3-cyclohexa-1,5-dien-1-yloxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-[cyano-(3-cyclohexa-1,5-dien-1-yloxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for trans-[cyano-(3-cyclohexa-1,5-dien-1-yloxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)OC(C#N)c1cccc(OC2=CCCC=C2)c1.

What is the InChIKey of trans-[cyano-(3-cyclohexa-1,5-dien-1-yloxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is NWYYCRAYLNRMJQ-IMBCPYESSA-N. The full InChI is InChI=1S/C22H21Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h4,6-12,17-18,20H,3,5H2,1-2H3/t17-,18?,20-/m1/s1.

What are the key properties of trans-[cyano-(3-cyclohexa-1,5-dien-1-yloxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?

trans-[cyano-(3-cyclohexa-1,5-dien-1-yloxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 418.32 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[cyano-(3-cyclohexa-1,5-dien-1-yloxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 140652811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).