3-(2-carboxy-2-fluoroethenyl)-1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C23H19F2NO5 — CID 57239920

IUPAC3-(2-carboxy-2-fluoroethenyl)-1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C=C(F)C(=O)O)C1(C(=O)O)C(C#N)c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C23H19F2NO5/c1-22(2)19(11-17(25)20(27)28)23(22,21(29)30)15(12-26)13-8-9-16(24)18(10-13)31-14-6-4-3-5-7-14/h3-11,15,19H,1-2H3,(H,27,28)(H,29,30)
InChIKeyWRPKPWAGWZQYAL-UHFFFAOYSA-N
MW427.40 g/mol
LogP4.89
Rot. Bonds7

About 3-(2-carboxy-2-fluoroethenyl)-1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-(2-carboxy-2-fluoroethenyl)-1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 57239920) has the molecular formula C23H19F2NO5 and a molecular weight of 427.40 g/mol. Its IUPAC name is 3-(2-carboxy-2-fluoroethenyl)-1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxy-2-fluoroethenyl)-1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID57239920
Molecular FormulaC23H19F2NO5
Molecular Weight427.40 g/mol
Exact Mass427.12
IUPAC Name3-(2-carboxy-2-fluoroethenyl)-1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C=C(F)C(=O)O)C1(C(=O)O)C(C#N)c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C23H19F2NO5/c1-22(2)19(11-17(25)20(27)28)23(22,21(29)30)15(12-26)13-8-9-16(24)18(10-13)31-14-6-4-3-5-7-14/h3-11,15,19H,1-2H3,(H,27,28)(H,29,30)
InChIKeyWRPKPWAGWZQYAL-UHFFFAOYSA-N
XLogP4.89
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-carboxy-2-fluoroethenyl)-1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1R,3S)-3-(2-carboxy-2-fluoroethenyl)-1-[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70467135
1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56999084
1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-3-(1,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57319112
1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 18758404
cis-(1R,3S)-3-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88687128
cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70477035
[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate
CID 10107984
(2S)-2-[(1R,3S)-2,2-dimethyl-3-[(1R)-2,2,2-tribromo-1-hydroxyethyl]cyclopropyl]-2-(4-fluoro-3-phenoxyphenyl)acetonitrile
CID 67882399
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(E)-2-chloroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 24827031
cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 70476939
cis-[cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1R,3S)-3-(2-chloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87498595
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxy-2-fluoroethenyl)-1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(2-carboxy-2-fluoroethenyl)-1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 57239920) is 3-(2-carboxy-2-fluoroethenyl)-1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(2-carboxy-2-fluoroethenyl)-1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(2-carboxy-2-fluoroethenyl)-1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C=C(F)C(=O)O)C1(C(=O)O)C(C#N)c1ccc(F)c(Oc2ccccc2)c1.
What is the InChIKey of 3-(2-carboxy-2-fluoroethenyl)-1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is WRPKPWAGWZQYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO5/c1-22(2)19(11-17(25)20(27)28)23(22,21(29)30)15(12-26)13-8-9-16(24)18(10-13)31-14-6-4-3-5-7-14/h3-11,15,19H,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 3-(2-carboxy-2-fluoroethenyl)-1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(2-carboxy-2-fluoroethenyl)-1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 427.40 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxy-2-fluoroethenyl)-1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 57239920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).