cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(2-ethoxyethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C27H27NO6 — CID 22837157

About cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(2-ethoxyethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(2-ethoxyethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 22837157) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(2-ethoxyethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(2-ethoxyethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• PubChem CID: 22837157
• Molecular Formula: C27H27NO6
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.18
• IUPAC Name: cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(2-ethoxyethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• SMILES: CCOCCOC(=O)C#C[C@H]1C(C)(C)[C@]1(C(=O)O)C(C#N)c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C27H27NO6/c1-4-32-15-16-33-24(29)14-13-23-26(2,3)27(23,25(30)31)22(18-28)19-9-8-12-21(17-19)34-20-10-6-5-7-11-20/h5-12,17,22-23H,4,15-16H2,1-3H3,(H,30,31)/t22?,23-,27+/m0/s1
• InChIKey: NMZMKTJSRNPGBJ-ROHDMLMOSA-N
• XLogP: 4.40
• TPSA: 105.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(2-ethoxyethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(2-ethoxyethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 22837157) is cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(2-ethoxyethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(2-ethoxyethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(2-ethoxyethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCOCCOC(=O)C#C[C@H]1C(C)(C)[C@]1(C(=O)O)C(C#N)c1cccc(Oc2ccccc2)c1.

What is the InChIKey of cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(2-ethoxyethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The InChIKey is NMZMKTJSRNPGBJ-ROHDMLMOSA-N. The full InChI is InChI=1S/C27H27NO6/c1-4-32-15-16-33-24(29)14-13-23-26(2,3)27(23,25(30)31)22(18-28)19-9-8-12-21(17-19)34-20-10-6-5-7-11-20/h5-12,17,22-23H,4,15-16H2,1-3H3,(H,30,31)/t22?,23-,27+/m0/s1.

What are the key properties of cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(2-ethoxyethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(2-ethoxyethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 461.51 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-1-[cyano-(3-phenoxyphenyl)methyl]-3-[3-(2-ethoxyethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 22837157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).