cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-hydroxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C25H25NO6 — CID 70420382

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

cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-hydroxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 70420382) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-hydroxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-hydroxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• PubChem CID: 70420382
• Molecular Formula: C25H25NO6
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.17
• IUPAC Name: cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-hydroxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• SMILES: CC1(C)[C@H](/C=C\C(=O)OCCO)[C@@]1(C(=O)O)[C@@H](C#N)c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C25H25NO6/c1-24(2)21(11-12-22(28)31-14-13-27)25(24,23(29)30)20(16-26)17-7-6-10-19(15-17)32-18-8-4-3-5-9-18/h3-12,15,20-21,27H,13-14H2,1-2H3,(H,29,30)/b12-11-/t20-,21-,25+/m0/s1
• InChIKey: ZYDFWRICJRQGLT-HGHAHZEWSA-N
• XLogP: 3.90
• TPSA: 116.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
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 cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-hydroxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-hydroxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 70420382) is cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-hydroxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

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

The canonical SMILES for cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-hydroxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](/C=C\C(=O)OCCO)[C@@]1(C(=O)O)[C@@H](C#N)c1cccc(Oc2ccccc2)c1.

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

The InChIKey is ZYDFWRICJRQGLT-HGHAHZEWSA-N. The full InChI is InChI=1S/C25H25NO6/c1-24(2)21(11-12-22(28)31-14-13-27)25(24,23(29)30)20(16-26)17-7-6-10-19(15-17)32-18-8-4-3-5-9-18/h3-12,15,20-21,27H,13-14H2,1-2H3,(H,29,30)/b12-11-/t20-,21-,25+/m0/s1.

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

cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-hydroxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 435.48 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-(2-hydroxyethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70420382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).