[cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C25H24FNO5 — CID 57255467

IUPAC[cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C(F)=CC1(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)CC1(C)C
InChIInChI=1S/C25H24FNO5/c1-4-30-22(28)20(26)14-25(16-24(25,2)3)23(29)32-21(15-27)17-9-8-12-19(13-17)31-18-10-6-5-7-11-18/h5-14,21H,4,16H2,1-3H3
InChIKeyWDPLUCZHCCNVKZ-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.42
Rot. Bonds8

About [cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

[cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 57255467) has the molecular formula C25H24FNO5 and a molecular weight of 437.47 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID57255467
Molecular FormulaC25H24FNO5
Molecular Weight437.47 g/mol
Exact Mass437.16
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C(F)=CC1(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)CC1(C)C
InChIInChI=1S/C25H24FNO5/c1-4-30-22(28)20(26)14-25(16-24(25,2)3)23(29)32-21(15-27)17-9-8-12-19(13-17)31-18-10-6-5-7-11-18/h5-14,21H,4,16H2,1-3H3
InChIKeyWDPLUCZHCCNVKZ-UHFFFAOYSA-N
XLogP5.42
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Related Compounds

[(S)-cyano-(3-phenoxyphenyl)methyl] 1-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 141003644
[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555
[cyano-(3-phenoxyphenyl)methyl] 2-chloro-1-(4-ethoxy-2-methylphenyl)-2-methylcyclopropane-1-carboxylate
CID 149348364
cis-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54411095
[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
CID 11266404
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12805552
[1-(3-phenoxyphenyl)-2-sulfanylidenepropyl] 2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 88791607
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89060339
cis-[cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dibromoethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 118041385
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 140550025
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
CID 71386879

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 57255467) is [cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)C(F)=CC1(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)CC1(C)C.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is WDPLUCZHCCNVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO5/c1-4-30-22(28)20(26)14-25(16-24(25,2)3)23(29)32-21(15-27)17-9-8-12-19(13-17)31-18-10-6-5-7-11-18/h5-14,21H,4,16H2,1-3H3.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
[cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 437.47 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(3-phenoxyphenyl)methyl] 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 57255467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).